Anthrone, 1,8-dihydroxy-3-methoxy-6-methyl-
PubChem CID: 19132
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| Compound Synonyms | Physcionanthrone B, Physcion anthrone, Physcion-9-anthrone, 3571-31-1, ANTHRONE, 1,8-DIHYDROXY-3-METHOXY-6-METHYL-, 72PNO71IWV, 9(10H)-Anthracenone, 1,8-dihydroxy-3-methoxy-6-methyl-, NSC-179488, 1,8-dihydroxy-6-methoxy-3-methyl-9-anthrone, CCRIS 6423, NSC 179488, BRN 1993152, 1,8-Dihydroxy-3-methoxy-6-methylanthrone, NSC179488, UNII-72PNO71IWV, 4-06-00-07808 (Beilstein Handbook Reference), SCHEMBL16225766, DTXSID60189229, 9(10H)-Anthracenone,8-dihydroxy-3-methoxy-6-methyl-, 1,8-DIHYDROXY-3-METHOXY-6-METHYL-9(10H)-ANTHRACENONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COcccCcccC)ccc6C=O)c%10cc%14)O)))))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2CC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2Cc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRQZSQDHMHEDQS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -3.539 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.214 |
| Synonyms | physcion anthrone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | Anthrone, 1,8-dihydroxy-3-methoxy-6-methyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.1176608 |
| Inchi | InChI=1S/C16H14O4/c1-8-3-9-5-10-6-11(20-2)7-13(18)15(10)16(19)14(9)12(17)4-8/h3-4,6-7,17-18H,5H2,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)OC |
| 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 Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hypericum Prolificum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rumex Acetosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all