Lignan P
PubChem CID: 159949
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| Compound Synonyms | Lignan P, 23363-35-1, 4'-Demethylepipodophyllotoxin-9 beta-glucopyranoside, Pptoxin II, 4'-Demethylepipodophyllotoxin-beta-D-glucoside, C2G3ZRK3U4, (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one, 4'-Demethylepipodophyllotoxin 9-(beta-D-Glucopyranoside) (Lignan P), Etoposide Impurity D, UNII-C2G3ZRK3U4, 4'-Demethylepipodophyllotoxin glucoside, 4'-Demethylepipodophyllotoxin-beta-D-glucopyranoside, Glucopyranoside, 4'-demethylepipodophyllotoxin, beta-D-, Epipodophyllotoxin, 4'-demethyl-, 9-beta-D-glucopyranoside, CHEMBL1778161, DTXSID60946031, FOVRGQUEGRCWPD-BRLGUANISA-N, AS-86395, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 9-(beta-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R-(5-alpha,5a-beta,8a-alpha,9-beta))-, G78446, TENIPOSIDE IMPURITY, LIGNAN P [USP IMPURITY], Q27275102, 4'-DEMETHYLEPIPODOPHYLLOTOXIN .BETA.-D-GLUCOPYRANOSIDE, 4-DEMETHYLEPIPODOPHYLLOTOXIN 7'-O-.BETA.-D-GLUCOPYRANOSIDE, EPIPODOPHYLLOTOXIN, 4'-DEMETHYL-, 9-.BETA.-D-GLUCOPYRANOSIDE, 9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl hexopyranoside, FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 9-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,8,8A,9-TETRAHYDRO-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-, (5R,5AR,8AR,9S)-, Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one,9-(b-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-,(5R,5aR,8aR,9S)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CC3CCCCC3)C3CC4CCCC4CC3C(C3CCCCC3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@H]COC=O)[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))cccOC))ccc6)OC)))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OCC2C(OC3CCCCO3)C3CC4OCOC4CC3C(C3CCCCC3)C12 |
| Classyfire Subclass | Podophyllotoxins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O13 |
| Scaffold Graph Node Bond Level | O=C1OCC2C(OC3CCCCO3)c3cc4c(cc3C(c3ccccc3)C12)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOVRGQUEGRCWPD-BRLGUANISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5185185185185185 |
| Logs | -2.873 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.8 |
| Synonyms | 4'-demethylepipodophyllotoxin-beta-d-glucopyranoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, CO[C@@H](C)OC, c1cOCO1, cO, cOC |
| Compound Name | Lignan P |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 562.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.008748800000003 |
| Inchi | InChI=1S/C27H30O13/c1-34-16-3-10(4-17(35-2)21(16)29)19-11-5-14-15(38-9-37-14)6-12(11)25(13-8-36-26(33)20(13)19)40-27-24(32)23(31)22(30)18(7-28)39-27/h3-6,13,18-20,22-25,27-32H,7-9H2,1-2H3/t13-,18+,19+,20-,22+,23-,24+,25+,27-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Dimorphotheca Sinuata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schefflera Capitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Senecio Mexicanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Emodi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all