(1S,2R,5R,9R,12R,13S,18R)-5-Ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one
PubChem CID: 11580753
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| Compound Synonyms | (1S,2R,5R,9R,12R,13S,18R)-5-Ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3C34CCC(CC3)C1C24 |
| Np Classifier Class | Pimarane and Isopimarane diterpenoids |
| Deep Smiles | C=C[C@]C)CC[C@@H]C=C[C@@H][C@@H][C@]6CC[C@]OC6))[C@@]6C=O)O9))C))O))))))))C6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1OC2CC3CCCCC3C34CCC(OC3)C1C24 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,5R,9R,12R,13S,18R)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O4 |
| Scaffold Graph Node Bond Level | O=C1OC2C=C3CCCCC3C34CCC(OC3)C1C24 |
| Inchi Key | SONPFFIKLYCKOY-YCLZOZFNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | momilactone b |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(C)=CC, COC(C)=O, CO[C@@](C)(C)O |
| Compound Name | (1S,2R,5R,9R,12R,13S,18R)-5-Ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O4/c1-4-17(2)6-5-13-12(10-17)9-14-15-18(3,16(21)24-14)20(22)8-7-19(13,15)11-23-20/h4,9,13-15,22H,1,5-8,10-11H2,2-3H3/t13-,14-,15+,17-,18+,19+,20+/m1/s1 |
| Smiles | C[C@]1(CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@]25CC[C@@]([C@@]4(C(=O)O3)C)(OC5)O)C1)C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729