Quillaic Acid
PubChem CID: 101810
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| Compound Synonyms | Quillaic acid, 631-01-6, quillaja sapogenin, (3beta,4alpha,16alpha)-3,16-Dihydroxy-23-oxoolean-12-en-28-oic acid, UNII-69O8E4G02B, CHEBI:8710, 69O8E4G02B, EINECS 211-149-8, (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-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, QUILLAIC ACID [MI], (+)-QUILLAIC ACID, C30H46O5, 3beta,16alpha-dihydroxy-23-oxoolean-12-en-28-oic acid, Olean-12-en-28-oic acid, 3,16-dihydroxy-23-oxo-, (3.beta.,4.alpha.,16.alpha.)-, (3beta,16alpha)-3,16-dihydroxy-23-oxoolean-12-en-28-oic acid, OLEAN-12-EN-28-OIC ACID, 3.BETA.,16.ALPHA.-DIHYDROXY-23-OXO-, Quillaate, MFCD22479218, 3 beta,16 alpha-dihydroxy-23-oxoolean-12-en-28-oic acid, SCHEMBL867115, CHEMBL260060, Quillaic acid(Quillaja sapogenin), MQUFAARYGOUYEV-UAWZMHPWSA-N, DTXSID001026576, Quillaic acid(Quillaja sapogenin)?, HY-N0839, s9019, AKOS032949114, CCG-269595, LMPR0106150037, AS-35340, DA-67070, NS00035294, C08972, Q27108137, OLEAN-12-EN-28-OIC ACID, 3BETA,16ALPHA-DIHYDROXY-23-OXO-, OLEAN-12-EN-28-OIC ACID, 3,16-DIHYDROXY-23-OXO-, (3BETA,4ALPHA,16ALPHA)-, 211-149-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| 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)C[C@@H]O)[C@@][C@H]6CCCC6))C)C))))C=O)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 | 970.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-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 | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O5 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQUFAARYGOUYEV-UAWZMHPWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.956 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.675 |
| Synonyms | quillaic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CC=O, CO |
| Compound Name | Quillaic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.549596600000003 |
| Inchi | InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,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(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O |
| 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 Agrostemma Githago (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Dianthus Barbatus (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Gypsophila Oldhamiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Herniaria Glabra (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Herniaria Hirsuta (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Momordica Cochinchinensis (Plant) Rel Props:Reference:ISBN:9788172361792 - 7. Outgoing r'ship
FOUND_INto/from Psammosilene Tunicoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Quillaja Saponaria (Plant) Rel Props:Reference:ISBN:9788185042138