Aurantioobtusin
PubChem CID: 155011
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| Compound Synonyms | Aurantio-obtusin, 67979-25-3, AURANTIOOBTUSIN, 1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione, CHEBI:37386, 1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione, 9,10-Anthracenedione, 1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-, MFCD13194886, Aurantio-obtusin (Standard), CHEMBL461288, SCHEMBL3189231, HY-N0261R, DTXSID90218172, HY-N0261, s9155, AKOS037514557, CCG-267807, 1ST40156, AC-34058, AS-56820, DA-50804, CS-0008284, C17670, 1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthraquinone, Q27117130, 1,3,7-TRIHYDROXY-2,8-DIMETHOXY-6-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE |
|---|---|
| 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 | COcccccc6O))C)))C=O)ccC6=O))cO)ccc6)O))OC |
| 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 |
| Uniprot Id | n.a., P34913 |
| Iupac Name | 1,3,7-trihydroxy-2,8-dimethoxy-6-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 | RNXZPKOEJUFJON-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.973 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.126 |
| Synonyms | aurantio-obtusin, aurantiobtusin, aurantioobtusin |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | Aurantioobtusin |
| 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 | -3.8016104 |
| Inchi | InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3 |
| Smiles | CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O |
| 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 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 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