(3S)-3,8,9-trihydroxy-6-methoxy-3,7-dimethyl-10-[(2S)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-2,4-dihydroanthracen-1-one
PubChem CID: 21769373
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C1CC1CCCCC1C2C1C2CCCCC2CC2C(C)CCCC21 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COcccO)ccc6)cccC[C@]C)O)CC=O)c6ccc%10ccOC))cc6O))C))))))O)))))))))ccc6O))C=O)C[C@@]C6)C)O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1CCCC2C1CC1CCCCC1C2C1C2CCCCC2CC2C(O)CCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S)-3,8,9-trihydroxy-6-methoxy-3,7-dimethyl-10-[(2S)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-2,4-dihydroanthracen-1-one |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H32O10 |
| Scaffold Graph Node Bond Level | O=C1CCCc2c1cc1ccccc1c2-c1c2c(cc3ccccc13)C(=O)CCC2 |
| Inchi Key | FCZJCQLLGYBZJZ-LQJZCPKCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | occidentalol i |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | (3S)-3,8,9-trihydroxy-6-methoxy-3,7-dimethyl-10-[(2S)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-2,4-dihydroanthracen-1-one |
| Exact Mass | 588.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 588.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H32O10/c1-13-22(43-5)8-16-24(18-10-33(3,41)12-21(36)27(18)31(39)28(16)29(13)37)23-15-6-14(42-4)7-19(34)25(15)30(38)26-17(23)9-32(2,40)11-20(26)35/h6-8,34,37-41H,9-12H2,1-5H3/t32-,33-/m0/s1 |
| Smiles | CC1=C(C=C2C(=C3C[C@](CC(=O)C3=C(C2=C1O)O)(C)O)C4=C5C[C@](CC(=O)C5=C(C6=C4C=C(C=C6O)OC)O)(C)O)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Senna Occidentalis (Plant) Rel Props:Reference:ISBN:9788185042138