Hederagenin methyl ester
PubChem CID: 11752118
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| Compound Synonyms | Hederagenin methyl ester, Methyl hederagenin, Methyl hederagenate, Caulosapogenin, methyl ester, Hederagenin methyl ester [MI], UNII-3M463IF95D, 17736-04-8, 3M463IF95D, Olean-12-en-28-oic acid, 3beta,23-dihydroxy-, methyl ester, DTXSID80170290, Olean-12-en-28-oic acid, 3,23-dihydroxy-, methyl ester, (3beta,4alpha)-, OLEAN-12-EN-28-OIC ACID, 3.BETA.,23-DIHYDROXY-, METHYL ESTER, OLEAN-12-EN-28-OIC ACID, 3,23-DIHYDROXY-, METHYL ESTER, (3.BETA.,4.ALPHA.)-, CHEMBL4763379, DTXCID1092781, SCHEMBL12958651, Q27257624, methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | COC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O)))))))))))))))C)C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H50O4 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLMKQQMDOMTZGG-HDUSDABTSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9032258064516128 |
| Logs | -5.278 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.509 |
| Synonyms | hederagenin methyl ester |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)=O |
| Compound Name | Hederagenin methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.157969400000001 |
| Inchi | InChI=1S/C31H50O4/c1-26(2)14-16-31(25(34)35-7)17-15-29(5)20(21(31)18-26)8-9-23-27(3)12-11-24(33)28(4,19-32)22(27)10-13-30(23,29)6/h8,21-24,32-33H,9-19H2,1-7H3/t21-,22+,23+,24-,27-,28-,29+,30+,31-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)CO)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gardenia Latifolia (Plant) Rel Props:Reference:ISBN:9770972795006