Laccaic acid D
PubChem CID: 9883304
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| Compound Synonyms | Laccaic acid D, Flavokermesic acid, Xanthokermesic acid, 18499-84-8, CHEBI:90194, 3,6,8-trihydroxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid, 3,6,8-trihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid, 9,10-Dihydro-3,6,8-trihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid, 9,10-Dihydro-3,6,8-trihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid, 9CI, Xanthokermesate, Laccaate D, SCHEMBL2138871, CHEMBL5408347, DTXSID501316089, MFCD28340135, AT39625, SY377073, Q27162392, 1-methyl-3,6,8-trihydroxy-anthraquinone-2-carboxylic acid, 9,10-Dihydro-3,6,8-trihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OcccO)ccc6)C=O)ccC6=O))cC)ccc6)O))C=O)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthracenecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6,8-trihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Anthracenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.8 |
| Superclass | Benzenoids |
| Subclass | Anthracenecarboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H10O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDTNCHWMNZLWKO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.779 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.582 |
| Synonyms | 9,10-Dihydro-3,6,8-trihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid, Flavokermesic acid, Xanthokermesic acid, 9,10-Dihydro-3,6,8-trihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylate, Flavokermesate, Xanthokermesate, Laccaate D, 9,10-Dihydro-3,6,8-trihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid, 9ci, laccaic acid d |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cC(c)=O, cO |
| Compound Name | Laccaic acid D |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 314.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.8724307565217395 |
| Inchi | InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23) |
| Smiles | CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Anthracenecarboxylic acids |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all