Vrtpfkplzcefkf-uhfffaoysa-
PubChem CID: 11131324
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| Compound Synonyms | CHEMBL479128, SCHEMBL16226540, VRTPFKPLZCEFKF-UHFFFAOYSA-, 1,2,6-trihydroxy-7,8-dimethoxy-3-methylanthraquinone, InChI=1/C17H14O7/c1-6-4-7-10(15(22)12(6)19)14(21)11-8(13(7)20)5-9(18)16(23-2)17(11)24-3/h4-5,18-19,22H,1-3H3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones, Simple coumarins |
| Deep Smiles | COcccccc6OC)))O)))C=O)ccC6=O))cO)ccc6)C))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,6-trihydroxy-7,8-dimethoxy-3-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRTPFKPLZCEFKF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1764705882352941 |
| Logs | -4.065 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.467 |
| Synonyms | 1,2,6-trihydroxy-7, 8-dimethoxy-3-methylanthraquinone, 1,2,6-trihydroxy-7,8-dimethoxy-3-methyl anthraquinone, 1,2,6-trihydroxy-7,8-dimethoxy-3-methylanthraquinone |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | Vrtpfkplzcefkf-uhfffaoysa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| 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 | -3.801610400000001 |
| Inchi | InChI=1S/C17H14O7/c1-6-4-7-10(15(22)12(6)19)14(21)11-8(13(7)20)5-9(18)16(23-2)17(11)24-3/h4-5,18-19,22H,1-3H3 |
| Smiles | CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins, Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Senna Sophera (Plant) Rel Props:Reference:ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Ventilago Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all