Obtusifolin
PubChem CID: 3083575
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| Compound Synonyms | Obtusifolin, 477-85-0, Obtusifolin (anthraquinone), 2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione, 2,8-Dihydroxy-1-methoxy-3-methyl-9,10-anthracenedione, Anthraquinone, 2,8-dihydroxy-1-methoxy-3-methyl-, 9,10-Anthracenedione, 2,8-dihydroxy-1-methoxy-3-methyl-, CHEBI:80880, DTXSID70197254, MFCD18452296, Obtusifolin (Standard), CHEMBL448400, SCHEMBL3171011, HY-N2098R, DTXCID80119745, HY-N2098, s9198, AKOS037514758, CCG-267293, MS-24039, XO171108, CS-0018619, C17039, Q27151380, 2,8-DIHYDROXY-1-METHOXY-3-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| 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 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P34913 |
| Iupac Name | 2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYRXUBDGDSRBGB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.125 |
| Logs | -4.805 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.483 |
| Synonyms | obtusifolin |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | Obtusifolin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| 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 | -3.8745125428571434 |
| Inchi | InChI=1S/C16H12O5/c1-7-6-9-12(16(21-2)13(7)18)15(20)11-8(14(9)19)4-3-5-10(11)17/h3-6,17-18H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C2=O)C=CC=C3O |
| 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 Hemerocallis Fulva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Huperzia Selago (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Reference:ISBN:9788171360536