Marrubic acid
PubChem CID: 237620
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| Compound Synonyms | Marrubic acid, SCHEMBL26472022, NSC41312, NSC-41312, AP-065/43441423 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCC3CCCCC32)C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | O[C@@H]C[C@@H]C)[C@][C@@][C@@H]6[C@]C)CCC6)))C=O)O))))C))O)CCccocc5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCCC2CCC1CCOC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4aS,5R,6R,8R,8aR)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O5 |
| Scaffold Graph Node Bond Level | c1cc(CCC2CCCC3CCCCC32)co1 |
| Inchi Key | XNJHGRHUXRWGMG-OBHOOXMTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | marrubic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, coc |
| Compound Name | Marrubic acid |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| 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/C20H30O5/c1-13-11-15(21)16-18(2,17(22)23)7-4-8-19(16,3)20(13,24)9-5-14-6-10-25-12-14/h6,10,12-13,15-16,21,24H,4-5,7-9,11H2,1-3H3,(H,22,23)/t13-,15-,16+,18+,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@H]2[C@@](CCC[C@@]2([C@]1(CCC3=COC=C3)O)C)(C)C(=O)O)O |
| 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 Marrubium Vulgare (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20628963