4'-Demethyldeoxypodophyllotoxin
PubChem CID: 160705
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| Compound Synonyms | 4'-Demethyldeoxypodophyllotoxin, 3590-93-0, 4'-Demethyldesoxypodophyllotoxin, 4'Demethyldeoxypodophyllotoxin, 4-Demethyldeoxypodophyllotoxin, (5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one, A 80198, CHEBI:1729, (-)-4'-demethyldeoxypodophyllotoxin, NSC267714, 4'-demethyl-, CHEMBL89905, 4-Demethyl-Deoxypodophyllotoxin, 4'-desmethyldesoxypodophyllotoxin, SCHEMBL15892698, DTXSID50189475, HY-N10829, (-)-4'-demethyl-deoxypodophyllotoxin, 7-Dehydroxy-4-demethylpodophyllotoxin, (-)-4'-desmethyl-deoxypodophyllotoxin, AKOS004120062, NCGC00161920-01, AS-86898, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R-(5-alpha,5a-beta,8a-alpha))-, Podophyllotoxin, 4'-O-demethyl-4-deoxy-, DB-223181, CS-0637021, Q27105498, 4 inverted exclamation marka-Demethyldesoxypodophyllotoxin, (10R,11R,15R)-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),8-trien-12-one, (5Ar,8ar,9r)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-8-one, (5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one, (5R,5aR,8aR)-5-(4-Hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| 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 | COcccccc6O))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q9BUF5, n.a., P15917, Q16236, Q9NUW8 |
| Iupac Name | (5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O7 |
| Scaffold Graph Node Bond Level | O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RFDMNXDDRXVJTM-RQUSPXKASA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.36 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.738 |
| Synonyms | 4'-demethyldesoxypodophyllotoxin, 4-demethyldeoxypodophyllotoxin |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O, c1cOCO1, cO, cOC |
| Compound Name | 4'-Demethyldeoxypodophyllotoxin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.1000236571428585 |
| Inchi | InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=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 Aconitum Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Diphylleia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dysosma Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dysosma Difformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dysosma Furfuracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dysosma Guangxiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dysosma Majorensis (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dysosma Pleiantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dysosma Subrosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Dysosma Versipellis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hyptis Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Podophyllum Emodii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Polygala Emodi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Polygala Macradenia (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Polygala Paenea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Polygala Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Emodi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all