Chrysoobtusin
PubChem CID: 155381
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| Compound Synonyms | Chrysoobtusin, 70588-06-6, 2-hydroxy-1,6,7,8-tetramethoxy-3-methylanthracene-9,10-dione, Chryso-obtusin, CHEBI:81263, 9,10-Anthracenedione, 2-hydroxy-1,6,7,8-tetramethoxy-3-methyl-, 2-hydroxy-1,6,7,8-tetramethoxy-3-methylanthraquinone, CHEMBL461085, SCHEMBL16226057, DTXSID30220870, BDBM50133044, AKOS016010638, AS-83240, DA-51883, HY-133860, CS-0134407, C17669, Q27155204, 2-HYDROXY-1,6,7,8-TETRAMETHOXY-3-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COccOC))cccc6OC)))C=O)ccC6=O))cccc6OC)))O))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Anthracenes |
| Description | Isolated from seeds of Cassia tora (charota). Chrysoobtusin is found in coffee and coffee products, herbs and spices, and pulses. |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P34913 |
| Iupac Name | 2-hydroxy-1,6,7,8-tetramethoxy-3-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Class | Anthracenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT862 |
| Xlogp | 2.8 |
| Superclass | Benzenoids |
| Subclass | Anthraquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZMDXTRSTKHTSCE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2631578947368421 |
| Logs | -4.73 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 2.272 |
| Synonyms | 2-Hydroxy-1,6,7,8-tetramethoxy-3-methylanthraquinone, Chrysoobtusin, chryso-obtusin, chrysoobtusin |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | Chrysoobtusin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| 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 | -3.8780836615384615 |
| Inchi | InChI=1S/C19H18O7/c1-8-6-9-12(18(25-4)14(8)20)16(22)13-10(15(9)21)7-11(23-2)17(24-3)19(13)26-5/h6-7,20H,1-5H3 |
| Smiles | CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxyanthraquinones |
| 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 Cassia Tora (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chrysosplenium Grayanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all