Picropodophyllin
PubChem CID: 72435
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| Compound Synonyms | Picropodophyllin, Picropodophyllotoxin, 477-47-4, AXL1717, Picropodophyllin (PPP), cyclolignan PPP, picro-podophyllin, AXL-1717, (-)PPP, IGF-1R Inhibitor, PPP, NSC 36407, NSC36407, UNII-0F35AOI227, BRN 0099161, CHEBI:75251, 0F35AOI227, AXL 1717, NSC-36407, Podophyllotoxin picropodophyllin, (5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one, PICROPODOPHYLLIN [WHO-DD], DTXSID80197245, 17434-18-3, (5R,5aS,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one, PODOPHYLLOTOXIN IMPURITY A [EP IMPURITY], Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, (5R-(5-alpha,5a-alpha,8a-alpha,9-alpha))-, (5R,5AS,8AR,9R)-9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,5A,8A,9-TETRAHYDROFURO(3',4':6,7)NAPHTHO(2,3-D)(1,3)DIOXOL-6(8H)-ONE, (5R,5aS,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one, AXL1717 (Picropodophyllotoxin), PODOPHYLLOTOXIN IMPURITY A (EP IMPURITY), AXL1717, Picropodophyllin, PPP, (5R,5aS,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro(3',4':6,7)naphtho(2,3-d)(1,3)dioxol-6(5aH)-one, MFCD01742647, Spectrum_001636, Picropodophyllin (8CI), Spectrum2_000520, Spectrum3_001671, Spectrum4_001836, Spectrum5_000631, BSPBio_003481, KBioGR_002538, KBioSS_002116, 1352873-82-5, SCHEMBL159598, SPECTRUM1504410, SPBio_000479, CHEMBL283120, GTPL7873, KBio2_002116, KBio2_004684, KBio2_007252, KBio3_002701, DTXCID90119736, YJGVMLPVUAXIQN-HAEOHBJNSA-N, HMS1923O05, BCP18482, EX-A4921, CCG-39920, NSC799342, s7668, AKOS015965529, CS-1184, DB12802, FP63882, NSC-799342, SDCCGMLS-0066757.P001, NCGC00161923-01, NCGC00161923-02, NCGC00161923-04, NCGC00161923-29, Picropodophyllotoxin, Picropodophyllin, PPP, AC-20289, AC-36894, BS-16874, DA-56856, HY-15494, NS00009071, PODOPHYLLOTOXIN PICROPODOPHYLLIN [MI], Picropodophyllotoxin, >=96% (HPLC), powder, EN300-24434020, BRD-K81829253-001-02-9, BRD-K81829253-001-03-7, Q27088385, WLN: T E5 C665 FVO NO PO OHTT&&J DR CO1 DO1 EO1& JQ, (10R,11S,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0(3),?.0(1)(1),(1)?]hexadeca-1(9),2,7-trien-12-one, (10R,11S,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0?,?.0??,??]hexadeca-1(9),2,7-trien-12-one, (10R,11S,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one, (5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one, 118627-04-6, 5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, [5R-(.alpha.-5a.alpha.,8a.alpha.,9.alpha.)], Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one,5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-,(5R-(5-alpha,5a-alpha,8a-alpha,9-alpha))-, Furo[3',7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-, [5R-(5.alpha.,5a.alpha.,8a.alpha.,9.alpha.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COcccccc6OC)))OC))))[C@H][C@@H]C=O)OC[C@@H]5[C@H]cc9ccOCOc5c9)))))))))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 |
| Classyfire Subclass | Podophyllotoxins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a., P15917, Q16236, P83916, Q9UNA4, O42275, P81908, Q9NUW8, Q2M2I8, P00519, P42684, P49748, Q15067, O15254, Q9ULC5, P61160, P61158, Q04771, P36896, Q13705, Q86TW2, Q8NI60, P55263, P25098, P54819, P31749, P31751, Q9Y243, P07741, P10398, O14965, Q96GD4, P11274, Q9NSY1, P36894, O00238, Q13873, P15056, Q06187, O43683, Q13557, Q13555, Q16566, Q96RR4, P49589, Q5VT25, Q9Y5S2, Q6DT37, O00311, P06493, Q15131, Q9NYV4, Q00536, Q00537, P24941, Q00526, P11802, Q00535, Q00534, P50613, P50750, Q14839, O14757, O14578, P30085, P41240, P48729, P48730, P49674, Q9HCP0, P78368, Q9Y6M4, P19784, P08574, P27707, Q9H773, Q08345, Q16832, Q92499, O00571, Q86XP3, P26196, Q15392, P31689, Q13627, P00533, Q9BQI3, P21709, P29317, P54764, P54756, Q15375, P29323, P54753, P54760, O15197, P18074, O75460, Q76MJ5, P38117, Q9NSD9, P22830, P16591, P07332, P11362, P36888, P42685, P06241, O14976, P41250, P04899, P49840, P49841, Q9BZE4, P08631, P30519, Q58FF8, Q9NSE4, Q9UPZ9, P08069, Q14164, Q13418, P12268, P06213, P51617, Q9Y616, Q9NWZ3, P23458, O95835, P06239, P53667, P53671, P07948, Q02750, P36507, P46734, Q13163, P52564, Q13233, Q16584, Q9Y2U5, Q99759, Q9Y6R4, Q99683, O95382, Q92918, Q12851, Q8IVH8, O95819, Q9Y4K4, P28482, P53779, Q15759, Q16539, Q8TD08, P27361, Q13164, P45983, P45984, P49137, Q8IW41, Q7KZI7, P27448, P31153, P33991, Q9NU22, Q14680, P08581, Q04912, P35580, Q7Z406, Q15746, Q32MK0, Q9H0A0, Q9P0J0, Q96PY6, P51955, P51956, Q8TD19, Q9UBE8, P16083, P04629, Q9H093, Q9NTK5, O60313, P22234, Q13177, O96013, P09619, O00764, P30086, Q01813, O00264, P15735, P11309, Q9P1W9, P48426, Q8TBX8, Q99640, Q16512, Q16513, O00444, Q13131, P17612, P22694, P22612, P54619, Q9UGJ0, P13861, P17252, P05771, Q05655, P41743, Q04759, Q9BZL6, O94806, Q13976, P43686, Q05397, Q14289, Q13882, P11216, P06737, Q6ZSR9, P61026, P51159, P20340, Q5HYI8, P62826, P07949, O43353, Q9Y572, Q13464, O75116, Q15418, P51812, O75676, O75582, Q9UK32, P23443, Q9UHD8, Q9H0K1, Q9Y2K2, P42285, P05141, P12236, Q9H2G2, Q14683, O95347, O75643, P12931, P08240, O94804, Q15831, O75716, Q9Y6E0, Q9P289, Q13188, Q15208, Q13043, Q7RTN6, Q9P2R7, P43405, Q7L7X3, Q9UL54, Q9H2K8, Q9UHD2, P42680, Q15569, P36897, P37173, Q9UKE5, Q13470, Q07912, P11388, Q02880, Q96S44, P33981, P49411, P29597, Q6PHR2, P30291, P54577, P07947, Q9NYL2 |
| Iupac Name | (5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O8 |
| Scaffold Graph Node Bond Level | O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YJGVMLPVUAXIQN-HAEOHBJNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.61 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.967 |
| Synonyms | picropodophyllin, picropodophyllotoxi, picropodophyllotoxin |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, c1cOCO1, cOC |
| Compound Name | Picropodophyllin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7076420000000003 |
| Inchi | InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Meridionalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Ursinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ammi Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Arcangelisia Gusanlung (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Schmidtiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Brickellia Pendula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Carthamus Lanatus (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Chamaemelum Scariosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Citrus Tankan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cleidion Brevipetiolatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Coleus Carnosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Copaifera Paupera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Crotalaria Lechnaultii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Croton Nitens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Dimorphotheca Sinuata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Diphylleia Grayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Diphylleia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Dunaliella Acidophila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Dysosma Aurantiocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Entandrophragma Cylindricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Escallonia Philippiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Ficus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Ficus Rumphii (Plant) Rel Props:Source_db:npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Gleichenia Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Helipterum Strictum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Hesperocyparis Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Hippocratea Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Inula Eupatorioides (Plant) Rel Props:Source_db:npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Juniperus Semiglobosa (Plant) Rel Props:Reference:ISBN:9770972795006 - 31. Outgoing r'ship
FOUND_INto/from Juniperus Thurifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Lathyrus Macrorrhizus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Leptospermum Scoparium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Magnolia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Matteuccia Struthiopteris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Millettia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Ophioglossum Vulgatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Plumbago Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Podophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Schefflera Capitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Senecio Erraticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Senecio Mexicanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Simmondsia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Spiraea Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Swertia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Tabebuia Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Tanacetum Santolina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Timonius Kaniensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all