Laurenobiolide
PubChem CID: 44602428
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| Compound Synonyms | Laurenobiolide, CHEBI:6390, Isotulipinolide, [(4S,5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] acetate, ((4S,5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,7,8,11,11a-octahydrocyclodeca(b)furan-4-yl) acetate, 35001-25-3, 6,10-Dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,7H,8H,11H,11ah-cyclodeca(b)furan-4-yl acetic acid, 6,10-Dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,7H,8H,11H,11ah-cyclodeca[b]furan-4-yl acetic acid, Q27107190 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H]/C=CC)/CC/C=C/CCC%10C=C)C=O)O5))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(4S,5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC=CCCC=CCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ORJVLIMAQARNOU-LXNAOKSISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.233 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.28 |
| Synonyms | laurenobiolide |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C, C/C=C(/C)C, C=C1CCOC1=O, CC(=O)OC |
| Compound Name | Laurenobiolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0454258 |
| Inchi | InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8+,11-7+/t14-,15?,16?/m0/s1 |
| Smiles | C/C/1=C\[C@@H](C2C(C/C(=C/CC1)/C)OC(=O)C2=C)OC(=O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all