(1R,2R,4Z,9S)-2-hydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
PubChem CID: 6443194
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| Compound Synonyms | Buddledin B, 62346-21-8, NSC 314034, NS00093980, Bicyclo(7.2.0)undec-4-en-3-one, 2-hydroxy-4,11,11-trimethyl-8-methylene-, (1R-(1R*,2R*,4E,9S*)) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC(C)C2CCC2C1 |
| Np Classifier Class | Caryophyllane sesquiterpenoids, Humulane sesquiterpenoids |
| Deep Smiles | C=CCC/C=CC=O)[C@@H][C@@H][C@@H]9CC4C)C)))))O)))/C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCC(O)CC2CCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2R,4Z,9S)-2-hydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C=C1CCC=CC(=O)CC2CCC12 |
| Inchi Key | AXGJIHAKGFPXOX-VBRKHYKASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | buddledin b |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(C)=O, C=C(C)C, CO |
| Compound Name | (1R,2R,4Z,9S)-2-hydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-9-6-5-7-10(2)13(16)14(17)12-11(9)8-15(12,3)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3/b10-7-/t11-,12+,14-/m1/s1 |
| Smiles | C/C/1=C/CCC(=C)[C@H]2CC([C@@H]2[C@H](C1=O)O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Davidii (Plant) Rel Props:Reference:ISBN:9788172360481