1(2H)-Anthracenone, 3,4-dihydro-3,8,9-trihydroxy-6-methoxy-3-methyl-
PubChem CID: 10446798
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| Compound Synonyms | 93798-36-8, 1(2H)-Anthracenone, 3,4-dihydro-3,8,9-trihydroxy-6-methoxy-3-methyl-, DTXSID20440106, Torosachrysone, 61419-07-6, SCHEMBL16227140, DTXCID50390928, DB-293853, 3,4-Dihydro-3,8,9-trihydroxy-3-methyl-6-methoxyanthracene-1(2h)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CCCCC3CC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COcccccCCC)O)CC=O)c6cc%10cc%14)O)))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1CCCC2CC3CCCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| 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-2,4-dihydroanthracen-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O5 |
| Scaffold Graph Node Bond Level | O=C1CCCc2cc3ccccc3cc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BFMIUBHJKFRWIV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3125 |
| Logs | -3.706 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.25 |
| Synonyms | torosachrysone |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | 1(2H)-Anthracenone, 3,4-dihydro-3,8,9-trihydroxy-6-methoxy-3-methyl- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 288.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3565347523809526 |
| Inchi | InChI=1S/C16H16O5/c1-16(20)6-9-3-8-4-10(21-2)5-11(17)13(8)15(19)14(9)12(18)7-16/h3-5,17,19-20H,6-7H2,1-2H3 |
| Smiles | CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1)O)O)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Obtusifolia (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Senna Didymobotrya (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all