Phytolaccagenin
PubChem CID: 21594228
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| Compound Synonyms | Phytolaccagenin, 1802-12-6, Phytolaccagenine, Jaligonic acid 30-methyl ester, UNII-18YX12Q68B, 18YX12Q68B, NSC 116453, NSC-116453, (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, (2beta,3beta,4alpha,20beta)-29-Methyl 2,3,23-trihydroxyolean-12-ene-28,29-dioate, OLEAN-12-ENE-28,30-DIOIC ACID, 2.BETA.,3.BETA.,23-TRIHYDROXY-, 30-METHYL ESTER, (2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid, Olean-12-ene-28,29-dioic acid, 2,3,23-trihydroxy-, 29-methyl ester, (2beta,3beta,4alpha,20beta)-, Olean-12-ene-28,30-dioic acid, 2beta,3beta,23-trihydroxy-, 30-methyl ester (8CI), Phytolaccagenin (7CI), Jaligonic acid 30-methyl ester, NSC 116453, Olean-12-ene-28,29-dioic acid, 2,3,23-trihydroxy-, 29-methyl ester, (2beta,3beta,4alpha,20beta)-, MFCD09953799, Phytolaccagenin (Standard), SCHEMBL1050612, HY-N1433R, CHEBI:228898, HY-N1433, s9218, AKOS037514779, CCG-269930, FP42672, AC-34746, DA-76851, MS-29854, CS-0016865, NS00093734, Q27252041, OLEAN-12-ENE-28,30-DIOIC ACID, 2BETA,3BETA,23-TRIHYDROXY-, 30-METHYL ESTER, 10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, OLEAN-12-ENE-28,29-DIOIC ACID, 2,3,23-TRIHYDROXY-, 29-METHYL ESTER, (2.BETA.,3.BETA.,4.ALPHA.,20.BETA.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids, Ursane and Taraxastane triterpenoids |
| Deep Smiles | COC=O)[C@@]C)CC[C@][C@@H]C6)C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)C[C@H]O)[C@@H][C@@]6C)CO)))O))))))))))))))C=O)O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H48O7 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYJWWQALTIKOAG-FLORRLIPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8709677419354839 |
| Logs | -3.887 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.093 |
| Synonyms | phytolaccagenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, COC(C)=O |
| Compound Name | Phytolaccagenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 532.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.713851600000001 |
| Inchi | InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all