(2S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 16745525
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| Compound Synonyms | MLS000728503, (2S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one, SMR000445710, CHEMBL1545093, BDBM58173, cid_16745525, (2S)-2-(4-methoxyphenyl)-3-[(2S,3S)-2-(4-methoxyphenyl)-5,7-bis(oxidanyl)-4-oxidanylidene-2,3-dihydrochromen-3-yl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one, (2S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one, (2S)-3-[(2S,3S)-5,7-dihydroxy-4-keto-2-(4-methoxyphenyl)chroman-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chroman-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1C1C(C)C2CCCCC2CC1C1CCCCC1 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccccc6))[C@H]OcccO)ccc6C=O)C%10[C@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6))OC)))))))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1C1C(O)C2CCCCC2OC1C1CCCCC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q03164, P10828, P42858, P10636, P51450, Q194T2, P10520, P54132, P06746, O75164, P17861, P35639, P39748, P84022, O75874, O75496, O94925, P43220, Q9NUW8, Q13148, P37840, P63092 |
| Iupac Name | (2S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT46, NPT1197, NPT51, NPT58, NPT59 |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H26O10 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OC(c2ccccc2)C1C1C(=O)c2ccccc2OC1c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTCICADMSGBCKA-VGVWILAUSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1875 |
| Logs | -5.416 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.289 |
| Synonyms | chamaejasmenin b |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | (2S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 570.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.796667142857144 |
| Inchi | InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28?,31-,32-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all