Santalin B
PubChem CID: 5490285
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| Compound Synonyms | Santalin B, 51033-46-6, 9,10-dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3-dimethoxybenzo[a]xanthen-2-one, 2,10-dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3-dimethoxy-9H-benzo[a]xanthen-9-one, EINECS 256-926-2, 2,10-Dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-6-((4-hydroxy-3-methoxyphenyl)methyl)-1,3-dimethoxy-9H-benzo(a)xanthen-9-one, DTXSID50965312, WLDGLUYONPYMAV-UHFFFAOYSA-N, NS00057968, 9,10-Dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3-dimethoxy-2H-benzo[a]xanthen-2-one, 9H-Benzo(a)xanthen-9-one, 2,10-dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-6-((4-hydroxy-3-methoxyphenyl)methyl)-1,3-dimethoxy- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)C1CC3CCCCC3CC1C(CC1CCCCC1)C2C1CCCCC1 |
| Deep Smiles | COcccO)ccc6ccCcccccc6)OC)))O))))))cocccO)ccc6cc%10cc%14ccOC))c=O)c6OC))))))))))))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 | 1310.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,10-dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3-dimethoxybenzo[a]xanthen-2-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H28O10 |
| Scaffold Graph Node Bond Level | O=c1ccc2c(-c3ccccc3)c(Cc3ccccc3)c3oc4ccccc4cc3c2c1 |
| Inchi Key | WLDGLUYONPYMAV-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | santalin b |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Santalin B |
| Exact Mass | 596.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 596.6 |
| 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/C34H28O10/c1-40-27-13-18(35)6-7-19(27)30-20-14-29(42-3)32(39)34(43-4)31(20)22-11-17-12-24(37)25(38)15-26(17)44-33(22)21(30)9-16-5-8-23(36)28(10-16)41-2/h5-8,10-15,35-38H,9H2,1-4H3 |
| Smiles | COC1=CC2=C(C(=C3C(=CC4=CC(=C(C=C4O3)O)O)C2=C(C1=O)OC)CC5=CC(=C(C=C5)O)OC)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:9789327275590