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PubChem CID: 188452
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| Compound Synonyms | Momilactone C, 62394-07-4, (2, A,6, A,9, A)-2-hydroxy-6,18-epoxypimara-7,15-dien-18-one, 67044-45-5, DTXSID20276684, CHEBI:191644, (1R,2R,5R,9R,12S,14S,16R)-5-ethenyl-14-hydroxy-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-11-one |
|---|---|
| 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 | CC1CC2CC3CCCCC3C3CCCC1C23 |
| Np Classifier Class | Norpimarane and Norisopimarane diterpenoids, Pimarane and Isopimarane diterpenoids |
| Deep Smiles | C=C[C@]C)CC[C@@H]C=C[C@@H][C@@H][C@]6C)C[C@H]O)C[C@@]6C=O)O9))C)))))))))C6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CC3CCCCC3C3CCCC1C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,5R,9R,12S,14S,16R)-5-ethenyl-14-hydroxy-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-11-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O3 |
| Scaffold Graph Node Bond Level | O=C1OC2C=C3CCCCC3C3CCCC1C23 |
| Inchi Key | VSXVHWPQGHHXGS-GYNABYOXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | momilactone c |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(=O)OC, CC(C)=CC, CO |
| Compound Name | (2, A,6, A,9, A)-2-hydroxy-6,18-epoxypimara-7,15-dien-18-one |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| 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/C20H28O3/c1-5-18(2)7-6-14-12(9-18)8-15-16-19(14,3)10-13(21)11-20(16,4)17(22)23-15/h5,8,13-16,21H,1,6-7,9-11H2,2-4H3/t13-,14+,15+,16+,18+,19+,20-/m0/s1 |
| Smiles | C[C@]1(CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@@]2(C[C@@H](C[C@@]4(C(=O)O3)C)O)C)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