7-Hydroxy-6-(1-hydroxy-2-oxo-1-phenylpropyl)-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-propan-2-ylidenehex-4-enyl)-2,3,4a,8a-tetrahydrochromene-4,5-dione
PubChem CID: 5319379
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| Compound Synonyms | Mesuafenol, CHEBI:229166, 7-hydroxy-6-(1-hydroxy-2-oxo-1-phenylpropyl)-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-propan-2-ylidenehex-4-enyl)-2,3,4a,8a-tetrahydrochromene-4,5-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC(C)C2CC1CC1CCCCC1 |
| Np Classifier Class | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
| Deep Smiles | CC=CCCCC=CC)C))CC=CC)C))))))COCC)CC=O)C6C=CC%10=O))Ccccccc6))))))C=O)C))O)))O))))C))))))))C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CC2OCCC(O)C2CC1CC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-6-(1-hydroxy-2-oxo-1-phenylpropyl)-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-propan-2-ylidenehex-4-enyl)-2,3,4a,8a-tetrahydrochromene-4,5-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H46O6 |
| Scaffold Graph Node Bond Level | O=C1CC2OCCC(=O)C2C=C1Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLMZINGNOXFSBZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5142857142857142 |
| Logs | -3.643 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.838 |
| Synonyms | mesuaferrol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C(C)=C(C)O, CC(C)=C(C)C, CC(C)=O, CC=C(C)C, CO, COC |
| Compound Name | 7-Hydroxy-6-(1-hydroxy-2-oxo-1-phenylpropyl)-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-propan-2-ylidenehex-4-enyl)-2,3,4a,8a-tetrahydrochromene-4,5-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 562.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.631324082926831 |
| Inchi | InChI=1S/C35H46O6/c1-20(2)15-16-26(22(5)6)19-34(18-17-21(3)4)32(39)29(35(40,25(9)36)27-13-11-10-12-14-27)31(38)28-30(37)23(7)24(8)41-33(28)34/h10-15,17,23-24,28,33,39-40H,16,18-19H2,1-9H3 |
| Smiles | CC1C(OC2C(C1=O)C(=O)C(=C(C2(CC=C(C)C)CC(=C(C)C)CC=C(C)C)O)C(C3=CC=CC=C3)(C(=O)C)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Reference:ISBN:9788171360536