Obtusifolin 2-glucoside
PubChem CID: 442761
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| Compound Synonyms | Obtusifolin 2-glucoside, gluco-obtusifolin, 120163-18-0, Obtusifolin-2-O-glucoside, CHEBI:7716, CHEMBL517625, 8-hydroxy-1-methoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione, C10381, AC1L9DD5, DTXSID80331940, BDBM50133129, HY-N11063, DA-76367, Q27107567, 8-hydroxy-1-methoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-9,10-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Anthraquinones and anthrones, Simple coumarins |
| Deep Smiles | OC[C@H]O[C@@H]OccC)cccc6OC)))C=O)ccC6=O))cccc6O))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., P34913 |
| Iupac Name | 8-hydroxy-1-methoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT862 |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O10 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2cc(OC3CCCCO3)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMDQOFZFOJHOMU-UJPYTVAASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.476 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.111 |
| Synonyms | gluco-obtusifolin, glucoobtusifolin |
| Esol Class | Soluble |
| Functional Groups | CO, cC(c)=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Obtusifolin 2-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4024296000000005 |
| Inchi | InChI=1S/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6,12,16,18-19,22-24,26,28-29H,7H2,1-2H3/t12-,16-,18+,19-,22+/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| 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