Gypsogenin
PubChem CID: 92825
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| Compound Synonyms | Gypsogenin, Albsapogenin, 639-14-5, Githagenin, Astrantiagenin D, Gypsophilasapogenin, Gypsophilasaponin, Saponin-gypsophila, albasapogenin, (3beta,4alpha)-3-Hydroxy-23-oxoolean-12-en-28-oic acid, EINECS 211-353-7, UNII-2A9SGC905J, 2A9SGC905J, CHEBI:5580, GYPSOGENIN [MI], 3beta-hydroxy-23-oxoolean-12-en-28-oic acid, Gypsophila paniculata saponin (swiss standard saponin), (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, 3-Hydroxy-23-oxo-olean-12-en-28-oic acid, (3-beta,4-alpha)-, Olean-12-en-28-oic acid, 3-beta-hydroxy-23-oxo-, Olean-12-en-28-oic acid, 3-hydroxy-23-oxo-, (3.beta.,4.alpha.)-, (3.BETA.,4.ALPHA.)-3-HYDROXY-23-OXOOLEAN-12-EN-28-OIC ACID, Gypsogenin (Githagenin), SCHEMBL828727, CHEMBL2386825, DTXSID701026577, AKOS016036221, FG74392, LMPR0106150010, DA-60877, MS-28712, HY-121382, CS-0081834, NS00042073, C08950, G13060, Q20054523, 3-Hydroxy-23-oxo-olean-12-en-28-oic acid, (3-beta,4-alpha)-(9CI), OLEAN-12-EN-28-OIC ACID, 3-HYDROXY-23-OXO-, (3BETA,4ALPHA)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O=C[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a., P09917, O15296, P05979, P35354 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-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 | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O4 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMHCWDVPABYZMC-MYPRUECHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.931 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.319 |
| Synonyms | githagenin, gypsogenin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CC=O, CO |
| Compound Name | Gypsogenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| 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 | -6.834702800000002 |
| Inchi | InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/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)O)C)C)(C)C=O)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 Agrostemma Githago (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
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FOUND_INto/from Nigella Damascena (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17329900 - 9. Outgoing r'ship
FOUND_INto/from Phytolacca Icosandra (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Quillaja Saponaria (Plant) Rel Props:Reference:ISBN:9788185042138 - 11. Outgoing r'ship
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