Dulcioic acid
PubChem CID: 101051955
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| Compound Synonyms | Dulcioic acid, 78516-69-5, (1R,2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid, CHEMBL5207388, HY-N3788, AKOS026674277, FS-9258, CS-0024216 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Lupane triterpenoids, Ursane and Taraxastane triterpenoids |
| Deep Smiles | OC=O)[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O3 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | PSVZSZBQAZPKNI-IEGIENCHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dulcioic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO |
| Compound Name | Dulcioic acid |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O3/c1-18-19(25(32)33)10-13-27(4)16-17-29(6)20(24(18)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22+,23-,24-,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@H]1[C@@H](CC[C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)C(=O)O |
| 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 Scoparia Dulcis (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042114