3,8,9-Trihydroxy-6-methoxy-3-methyl-10-(2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)-2,4-dihydroanthracen-1-one
PubChem CID: 14285099
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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)cccCCC)O)CC=O)c6ccc%10ccOC))cc6O)))))))O)))))))))ccc6O))C=O)CCC6)C)O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1CCCC2C1CC1CCCCC1C2C1C2CCCCC2CC2C(O)CCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8,9-trihydroxy-6-methoxy-3-methyl-10-(2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)-2,4-dihydroanthracen-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H30O10 |
| Scaffold Graph Node Bond Level | O=C1CCCc2c1cc1ccccc1c2-c1c2c(cc3ccccc13)C(=O)CCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYURKVQAEBXAOF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3125 |
| Logs | -5.015 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.71 |
| Synonyms | occidentalol ii |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | 3,8,9-Trihydroxy-6-methoxy-3-methyl-10-(2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)-2,4-dihydroanthracen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 574.6 |
| 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 |
| Esol | -6.259489352380954 |
| Inchi | InChI=1S/C32H30O10/c1-31(39)9-17-23(15-5-13(41-3)7-19(33)25(15)29(37)27(17)21(35)11-31)24-16-6-14(42-4)8-20(34)26(16)30(38)28-18(24)10-32(2,40)12-22(28)36/h5-8,33-34,37-40H,9-12H2,1-4H3 |
| Smiles | CC1(CC2=C(C3=C(C(=CC(=C3)OC)O)C(=C2C(=O)C1)O)C4=C5CC(CC(=O)C5=C(C6=C4C=C(C=C6O)OC)O)(C)O)O |
| Nring | 6.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all