7beta-Hydroxylathyrol
PubChem CID: 24868376
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| Compound Synonyms | 7beta-Hydroxylathyrol, 34208-98-5, 7, A-Hydroxylathyrol, 7-beta-Hydroxylathyrol, (1aR,4aR,6S,7S,7aR,8R,10R,11aS,E)-4a,7,8,10-Tetrahydroxy-1,1,3,6-tetramethyl-9-methylene-1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-4H-cyclopenta[a]cyclopropa[f][11]annulen-4-one, HY-N1484, CCG-268033, CS-6027, NCGC00169027-01, DA-60556, PD078513, F16247, (1R,3Z,5R,7S,9R,11R,12R,13S,14S)-1,9,11,13-tetrahydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC2CCC(C)C2CCCC2C1 |
| Np Classifier Class | Lathyrane diterpenoids |
| Deep Smiles | O[C@@H]C[C@H][C@H]C3C)C))/C=CC=O)[C@@][C@@H][C@H]C%11=C))O))[C@@H]O)[C@H]C5)C))))O)))/C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CC2CCC(O)C2CCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3Z,5R,7S,9R,11R,12R,13S,14S)-1,9,11,13-tetrahydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O5 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC2C=CC(=O)C2CCCC2C1 |
| Inchi Key | NVDZRSWQWPPKAI-GNQYTXSHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 7-hydroxylathyrol |
| Esol Class | Soluble |
| Functional Groups | C/C(=C/C)C(C)=O, C=C(C)C, CO |
| Compound Name | 7beta-Hydroxylathyrol |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O5/c1-9-6-12-13(19(12,4)5)7-14(21)11(3)17(23)15-16(22)10(2)8-20(15,25)18(9)24/h6,10,12-17,21-23,25H,3,7-8H2,1-2,4-5H3/b9-6-/t10-,12+,13-,14+,15+,16-,17-,20+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](C(=C)[C@@H](C[C@H]3[C@H](C3(C)C)/C=C(\C2=O)/C)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279