Atractyligenin
PubChem CID: 11045436
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| Compound Synonyms | atractyligenin, (1R,4R,5R,7R,9R,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid, atractyligenine, (1R,4R,5R,7R,9R,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-5-carboxylic acid, 2beta,15alpha-Dihydroxy-19-norkaur-16-en-18-oic Acid, (2beta,4alpha,15alpha)-2,15-Dihydroxy-19-norkaur-16-en-18-oic Acid, 1H-2,10a-Ethanophenanthrene, 19-norkaur-16-en-18-oic Acid deriv., (4alpha)-2beta,15alpha-Dihydroxy-19-norkaur-16-en-18-oic Acid, SCHEMBL3226198, CHEBI:196975, (2beta,4alpha,15alpha)-2,15-dihydroxy-19-norkaur-16-en-18-oic acid, (2R,4R,4aR,6aR,7S,9R,11aS,11bR)-2,7-dihydroxy-11b-methyl-8-methylidenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC23CCC4CCCCC4C2CCC1C3 |
| Np Classifier Class | Norkaurane diterpenoids |
| Deep Smiles | O[C@@H]C[C@@H]C=O)O))[C@@H][C@]C6)C)[C@@H]CC[C@@H]C[C@@]6CC%10))[C@@H]O)C5=C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC4CCCCC4C2CCC1C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4R,5R,7R,9R,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H28O4 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC4CCCCC4C2CCC1C3 |
| Inchi Key | YRHWUYVCCPXYMB-JIMOHSCASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | atractyligenin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CO |
| Compound Name | Atractyligenin |
| Exact Mass | 320.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13-,14-,15+,16+,18-,19-/m1/s1 |
| Smiles | C[C@@]12C[C@@H](C[C@H]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)C(=O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:ISBN:9788172360481