Obtusin
PubChem CID: 155380
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| Compound Synonyms | Obtusin, 70588-05-5, 1,7-dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dione, CHEBI:80881, CHEMBL511524, 9,10-Anthracenedione, 1,7-dihydroxy-2,3,8-trimethoxy-6-methyl-, SCHEMBL16226754, DTXSID20220869, HY-N6057, VCA58805, BDBM50133046, AKOS016010643, DA-56371, MS-25273, CS-0032262, C17040, 1,7-dihydroxy-2,3,8-trimethoxy-6-methylanthraquinone, Q27151381, 1,7-Dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dion, 1,7-Dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dioneObtusin, 1,7-Dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dione pound>>Obtusin |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COccOC))cccc6O))C=O)ccC6=O))cccc6OC)))O))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P34913 |
| Iupac Name | 1,7-dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT862 |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFLNHFUPWNRWJA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.269 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.287 |
| Synonyms | obtusin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | Obtusin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| 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 | -4.015677800000001 |
| Inchi | InChI=1S/C18H16O7/c1-7-5-8-12(18(25-4)13(7)19)15(21)11-9(14(8)20)6-10(23-2)17(24-3)16(11)22/h5-6,19,22H,1-4H3 |
| Smiles | CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)O |
| 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 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