(1S,2R,4R,6R,7R,8S,9R,12S)-2,8-dihydroxy-6-(hydroxymethyl)-7-methyl-12-propan-2-yl-5,10-dioxatetracyclo[7.2.1.02,7.04,6]dodecan-11-one
PubChem CID: 101967060
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC1C1CC3CC3C1C2 |
| Np Classifier Class | Picrotoxane sesquiterpenoids |
| Deep Smiles | OC[C@@]O[C@@H]3C[C@@][C@@]6C)[C@H]O)[C@@H]OC=O)[C@H]7[C@@H]5CC)C)))))))))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CC1C1CC3OC3C1C2 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,4R,6R,7R,8S,9R,12S)-2,8-dihydroxy-6-(hydroxymethyl)-7-methyl-12-propan-2-yl-5,10-dioxatetracyclo[7.2.1.02,7.04,6]dodecan-11-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O6 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1C1CC3OC3C1C2 |
| Inchi Key | CDAJMSZNJMJNKK-HKPBBABOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | amoenin |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CO, C[C@H]1O[C@@]1(C)C |
| Compound Name | (1S,2R,4R,6R,7R,8S,9R,12S)-2,8-dihydroxy-6-(hydroxymethyl)-7-methyl-12-propan-2-yl-5,10-dioxatetracyclo[7.2.1.02,7.04,6]dodecan-11-one |
| Exact Mass | 298.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O6/c1-6(2)8-9-12(18)20-10(8)11(17)13(3)14(9,19)4-7-15(13,5-16)21-7/h6-11,16-17,19H,4-5H2,1-3H3/t7-,8+,9-,10-,11-,13-,14-,15-/m1/s1 |
| Smiles | CC(C)[C@@H]1[C@@H]2[C@H]([C@@]3([C@]([C@H]1C(=O)O2)(C[C@@H]4[C@]3(O4)CO)O)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Amoenum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042053