6-[(3,4-Dihydroxy-2-methoxyphenyl)methyl]-5-(3,4-dihydroxyphenyl)-9,10-dihydroxy-1,3-dimethoxybenzo[a]xanthen-2-one
PubChem CID: 102146090
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)C1CC3CCCCC3CC1C(CC1CCCCC1)C2C1CCCCC1 |
| Deep Smiles | COcccccccccc6)O))O)))))cCcccccc6OC)))O))O))))))ccc6cc%10=O))OC))))ccco6)cccc6)O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC1CCC2C(C1)C1CC3CCCCC3OC1C(CC1CCCCC1)C2C1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(3,4-dihydroxy-2-methoxyphenyl)methyl]-5-(3,4-dihydroxyphenyl)-9,10-dihydroxy-1,3-dimethoxybenzo[a]xanthen-2-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H26O11 |
| Scaffold Graph Node Bond Level | O=c1ccc2c(-c3ccccc3)c(Cc3ccccc3)c3oc4ccccc4cc3c2c1 |
| Inchi Key | WNQSVMHGZCBFLK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | santarubin c |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 6-[(3,4-Dihydroxy-2-methoxyphenyl)methyl]-5-(3,4-dihydroxyphenyl)-9,10-dihydroxy-1,3-dimethoxybenzo[a]xanthen-2-one |
| Exact Mass | 598.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 598.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H26O11/c1-41-26-12-17-27(14-4-6-20(34)22(36)10-14)18(8-15-5-7-21(35)29(39)31(15)42-2)32-19(28(17)33(43-3)30(26)40)9-16-11-23(37)24(38)13-25(16)44-32/h4-7,9-13,34-39H,8H2,1-3H3 |
| Smiles | COC1=CC2=C(C(=C3C(=CC4=CC(=C(C=C4O3)O)O)C2=C(C1=O)OC)CC5=C(C(=C(C=C5)O)O)OC)C6=CC(=C(C=C6)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Baphia Nitida (Plant) Rel Props:Reference:ISBN:9788185042114