(3I(2),18I+/-,20I(2))-3,18-Dihydroxy-11-oxoolean-12-en-29-oic acid
PubChem CID: 101280181
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| Compound Synonyms | DTXSID401196636, (3I(2),18I+/-,20I(2))-3,18-Dihydroxy-11-oxoolean-12-en-29-oic acid, 17991-67-2 |
|---|---|
| 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 | CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O=CC=C[C@@][C@][C@H]6[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)CC[C@@][C@]6O)C[C@]C)CC6))C=O)O)))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10,14b-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O5 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Inchi Key | FCVHQYZUEPQNJU-FLXZDBSJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 18α-hydroxyglycyrrhetic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC(C)=CC(C)=O, CO |
| Compound Name | (3I(2),18I+/-,20I(2))-3,18-Dihydroxy-11-oxoolean-12-en-29-oic acid |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O5/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3,23(33)34)17-30(20,26)35/h16,19,21-22,32,35H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22+,25-,26+,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@](C[C@@]1(C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)O)(C)C(=O)O |
| 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 Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9788172363178