Momilactone A
PubChem CID: 162644
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| Compound Synonyms | Momilactone A, Momilacton A, 51415-07-7, RJG8M9XC9B, CHEBI:49191, (1R,2R,5R,9R,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione, 3-oxo-9beta-pimara-7,15-dien-19,6beta-olide, 6beta,18-epoxy-9beta-pimara-7,15-diene-3,18-dione, 5-Ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione, (3aR,3a1R,5aR,8R,10aR,10bR)-3a,8,10b-Trimethyl-8-vinyl-3a1,5a,7,8,9,10,10a,10b-octahydro-1H-phenanthro[10,1-bc]furan-3,4(2H,3aH)-dione, (3aR,5aR,8R,10aR,10bR,10cR)-8-Ethenyl-5a,7,8,9,10,10a,10b,10c-octahydro-3a,8,10b-trimethyl-1H-phenanthro[10,1-bc]furan-3,4(2H,3aH)-dione, 1H-Phenanthro(10,11-bc)furan-3,4-(2H,3aH)-dione, 8-ethenyl-5a,7,8,9,10,10a,10b,10c-octahydro-3a,8,10b-trimethyl-, (3aR-(3aalpha,5aalpha,8beta,10abeta,10bbeta,10calpha))-, 1H-Phenanthro[10,1-bc]furan-3,4(2H,3aH)-dione, 8-ethenyl-5a,7,8,9,10,10a,10b,10c-octahydro-3a,8,10b-trimethyl-, (3aR,5aR,8R,10aR,10bR,10cR)-, (1R,2R,5R,9R,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo(7.6.1.02,7.012,16)hexadec-7-ene-11,13-dione, (3aR,5aR,8R,10aR,10bR,10cR)-8-Ethenyl-5a,7,8,9,10,10a,10b,10c-octahydro-3a,8,10b-trimethyl-1H-phenanthro(10,1-bc)furan-3,4(2H,3aH)-dione, 1H-Phenanthro(10,1-bc)furan-3,4(2H,3aH)-dione, 8-ethenyl-5a,7,8,9,10,10a,10b,10c-octahydro-3a,8,10b-trimethyl-, (3aR,5aR,8R,10aR,10bR,10cR)-, UNII-RJG8M9XC9B, SCHEMBL2808327, CHEMBL2271029, DTXSID70965733, LMPR0104080002, XM165579, 6,18-Epoxypimara-7,15-diene-3,18-dione, C18015, Q27104650 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C3CCCCC3CC3CC(C)C1C32 |
| Np Classifier Class | Pimarane and Isopimarane diterpenoids |
| Deep Smiles | C=C[C@]C)CC[C@@H]C=C[C@@H][C@@H][C@]6C)CCC=O)[C@@]6C=O)O9))C)))))))))C6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C3CCCCC3CC3OC(O)C1C32 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,5R,9R,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C3CCCCC3=CC3OC(=O)C1C32 |
| Inchi Key | MPHXYQVSOFGNEN-JGHPTVLTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | momilactone a |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(C)=CC, CC(C)=O, COC(C)=O |
| Compound Name | Momilactone A |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1 |
| Smiles | C[C@]1(CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@@]2(CCC(=O)[C@@]4(C(=O)O3)C)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