Quadrangularin A
PubChem CID: 5318096
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| Compound Synonyms | quadrangularin A, CHEBI:76192, (1E,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol, (1E,2R,3R)-2-(3,5-dihydroxyphenyl)-1-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)-2,3-dihydro-1H-indene-4,6-diol, Cyphostemmin B, (1E,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-((4-hydroxyphenyl)methylidene)-2,3-dihydroindene-4,6-diol, (+/-)-Quadrangularin A, SCHEMBL3652138, CHEMBL2335820, BIQMSWPBPAKGSE-PBSLAQMISA-N, DTXSID301030542, 252557-25-8, Q7268318 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2C3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1 |
| Np Classifier Class | Oligomeric stibenes |
| Deep Smiles | Occcccc6))/C=C/cccO)ccc6[C@H][C@@H]/9cccO)ccc6)O)))))))cccccc6))O)))))))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CC2C3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a., P03372, Q92731 |
| Iupac Name | (1E,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H22O6 |
| Scaffold Graph Node Bond Level | C(=C1c2ccccc2C(c2ccccc2)C1c1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIQMSWPBPAKGSE-PBSLAQMISA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -4.523 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.674 |
| Synonyms | quadrangularin a |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=C(/c)C, cO |
| Compound Name | Quadrangularin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 454.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.0628165411764705 |
| Inchi | InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9-/t26-,27+/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/2\[C@H]([C@@H](C3=C2C=C(C=C3O)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ampelopsis Glandulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cissus Quadrangularis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17497424 - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Tortilis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Murraya Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sphagneticola Trilobata (Plant) Rel Props:Source_db:npass_chem_all