7-[[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-6,8-dimethoxychromen-2-one
PubChem CID: 102328535
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC(CCC3C(C)CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc=O)oc6cc%10OC[C@H]C=C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))OC |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1COC1CCC2CCC(O)OC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 7-[[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-6,8-dimethoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O6 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1COc1ccc2ccc(=O)oc2c1 |
| Inchi Key | QISGCNZPAGFKFT-USVZDYLCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | pectachol b, 9-epi |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, c=O, cOC, coc |
| Compound Name | 7-[[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-6,8-dimethoxychromen-2-one |
| Exact Mass | 442.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 442.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H34O6/c1-15-7-9-19-25(2,3)20(27)11-12-26(19,4)17(15)14-31-23-18(29-5)13-16-8-10-21(28)32-22(16)24(23)30-6/h8,10,13,17,19-20,27H,1,7,9,11-12,14H2,2-6H3/t17-,19-,20-,26+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2COC3=C(C=C4C=CC(=O)OC4=C3OC)OC)(C)C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
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FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Reference:ISBN:9780896038776