1,2-Dehydro-3-hydroxy-isodavanone
PubChem CID: 91747324
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| Compound Synonyms | AYJCMTOVQWMEDB-GZSAPXQHSA-N, 1,2-Dehydro-3-hydroxy-isodavanone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=C[C@@]C)CC[C@H]O5)CC=O)/C=C/C=C)C))O))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Oxolanes |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4Z)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-5-hydroxy-6-methylhepta-4,6-dien-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | C1CCOC1 |
| Inchi Key | AYJCMTOVQWMEDB-GZSAPXQHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1,2-dehydro-3-hydroxy-isodavanone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)/C(O)=C/C(C)=O, C=CC, COC |
| Compound Name | 1,2-Dehydro-3-hydroxy-isodavanone |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| 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/C15H22O3/c1-6-15(5)8-7-14(18-15)11(4)13(17)9-12(16)10(2)3/h6,9,11,14,16H,1-2,7-8H2,3-5H3/b12-9-/t11?,14-,15-/m0/s1 |
| Smiles | CC([C@@H]1CC[C@](O1)(C)C=C)C(=O)/C=C(/C(=C)C)\O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Laciniata (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199709/10)12:5<315::aid-ffj662>3.0.co;2-q