methyl (E)-trans-alpha-2,3-epoxybergamota-2,10-dien-12-oate
PubChem CID: 91747480
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| Compound Synonyms | YNLCLDZXTPYXSM-HICBEHQQSA-N, methyl (E)-trans-.alpha.-2,3-epoxybergamota-2,10-dien-12-oate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1C2CC1C1CC1C2 |
| Np Classifier Class | Bergamotane sesquiterpenoids, Santalane sesquiterpenoids |
| Deep Smiles | COC=O)/C=C/CC[C@]C)[C@H]CCC[C@@H]6C6))C)O3)))))))))/C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1C2CC1C1OC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (E)-5-[(1R,6R,7R)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-7-yl]-2-methylpent-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H24O3 |
| Scaffold Graph Node Bond Level | C1C2CC1C1OC1C2 |
| Inchi Key | YNLCLDZXTPYXSM-HICBEHQQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | methyl (e)-trans-α-2,3-epoxybergamota-2,10-dien-12-oate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC1OC1(C)C |
| Compound Name | methyl (E)-trans-alpha-2,3-epoxybergamota-2,10-dien-12-oate |
| Exact Mass | 264.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 264.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H24O3/c1-10(14(17)18-4)6-5-7-15(2)11-8-12(15)16(3)13(9-11)19-16/h6,11-13H,5,7-9H2,1-4H3/b10-6+/t11-,12-,13?,15-,16?/m1/s1 |
| Smiles | C/C(=C\CC[C@@]1([C@@H]2C[C@H]1C3(C(C2)O3)C)C)/C(=O)OC |
| 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 Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<15::aid-ffj777>3.0.co;2-m