Glabric acid
PubChem CID: 46173993
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| Compound Synonyms | Glabric acid, CHEBI:81322, DTXSID801196569, 22327-86-2, C17764, Q27155260, (3I(2),20I+/-,21I+/-)-3,21-Dihydroxy-11-oxoolean-12-en-29-oic acid |
|---|---|
| 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@@H]C[C@]C)C=O)O))[C@@H]C[C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C))))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O5 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HFTWTHSIMCSLFQ-CMLLUXCUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.736 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.712 |
| Synonyms | glabric acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC(C)=CC(C)=O, CO |
| Compound Name | Glabric acid |
| Prediction Hob Swissadme | 1.0 |
| 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 | -5.872196600000001 |
| Inchi | InChI=1S/C30H46O5/c1-25(2)20-8-11-30(7)23(27(20,4)10-9-21(25)32)19(31)14-17-18-15-28(5,24(34)35)22(33)16-26(18,3)12-13-29(17,30)6/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,20-,21-,22+,23+,26-,27-,28-,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1C[C@]([C@@H](C2)O)(C)C(=O)O)C |
| 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 Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all