6-[(3,4-Dihydroxyphenyl)methyl]-2,10-dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-1,3-dimethoxy-9H-benzo[A]xanthen-9-one
PubChem CID: 5490179
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| Compound Synonyms | Santalin A, 38185-48-7, M7S05DR0QK, 6-[(3,4-DIHYDROXYPHENYL)METHYL]-2,10-DIHYDROXY-5-(4-HYDROXY-2-METHOXYPHENYL)-1,3-DIMETHOXY-9H-BENZO[A]XANTHEN-9-ONE, 9H-Benzo(a)xanthen-9-one, 6-((3,4-dihydroxyphenyl)methyl)-2,10-dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-1,3-dimethoxy-, 6-((3,4-Dihydroxyphenyl)methyl)-2,10-dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-1,3-dimethoxy-9H-benzo(a)xanthen-9-one, EINECS 253-817-1, UNII-M7S05DR0QK, 6-[(3,4-dihydroxyphenyl)methyl]-9,10-dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-1,3-dimethoxybenzo[a]xanthen-2-one, DTXSID30959113, WPNYFKJDYXQIGA-UHFFFAOYSA-N, NS00057355, 6-[(3,4-Dihydroxyphenyl)methyl]-9,10-dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-1,3-dimethoxy-2H-benzo[a]xanthen-2-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)C1CC3CCCCC3CC1C(CC1CCCCC1)C2C1CCCCC1 |
| Deep Smiles | COcccO)ccc6ccCcccccc6)O))O))))))cocccO)ccc6cc%10cc%14ccOC))c=O)c6OC))))))))))))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC1CCC2C(C1)C1CC3CCCCC3OC1C(CC1CCCCC1)C2C1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(3,4-dihydroxyphenyl)methyl]-9,10-dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-1,3-dimethoxybenzo[a]xanthen-2-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H26O10 |
| Scaffold Graph Node Bond Level | O=c1ccc2c(-c3ccccc3)c(Cc3ccccc3)c3oc4ccccc4cc3c2c1 |
| Inchi Key | WPNYFKJDYXQIGA-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | santalin a |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 6-[(3,4-Dihydroxyphenyl)methyl]-2,10-dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-1,3-dimethoxy-9H-benzo[A]xanthen-9-one |
| Exact Mass | 582.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 582.6 |
| 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/C33H26O10/c1-40-27-12-17(34)5-6-18(27)29-19-13-28(41-2)31(39)33(42-3)30(19)21-10-16-11-24(37)25(38)14-26(16)43-32(21)20(29)8-15-4-7-22(35)23(36)9-15/h4-7,9-14,34-38H,8H2,1-3H3 |
| Smiles | COC1=CC2=C(C(=C3C(=CC4=CC(=C(C=C4O3)O)O)C2=C(C1=O)OC)CC5=CC(=C(C=C5)O)O)C6=C(C=C(C=C6)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9789327275590