(3R)-9-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
PubChem CID: 42608131
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| Compound Synonyms | LMPK12140696 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CC3C4CCC3C(C3CCCCC3)C2C4C)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccccc6O))))CCCO[C@@]C5C=CC9C6=O)))[C@@H]CC=O)ccO6)cccc6O)))O)))))))))))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1CC(C2CC3C4COC3C(O)C2C4C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Cyclohexylphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R)-9-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O9 |
| Scaffold Graph Node Bond Level | O=C1CC(C2=CC3C4OCC3C(c3ccccc3)C2C4=O)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LNLXUVRWFZAUFM-KNQGUNCGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.36 |
| Logs | -4.161 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.34 |
| Synonyms | silymonin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO[C@@](C)(O)C(C)=O, cC(C)=O, cO, cOC |
| Compound Name | (3R)-9-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 466.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.651916870588237 |
| Inchi | InChI=1S/C25H22O9/c1-32-19-4-10(2-3-15(19)27)21-13-9-33-25(31)14(13)7-12(22(21)24(25)30)18-8-17(29)23-16(28)5-11(26)6-20(23)34-18/h2-7,13-14,18,21-22,26-28,31H,8-9H2,1H3/t13?,14?,18-,21?,22?,25+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C2C3CO[C@@]4(C3C=C(C2C4=O)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O)O |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all