Pilosanol B
PubChem CID: 44257097
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| Compound Synonyms | Pilosanol B, 1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-2-methylpropan-1-one, 1-(3-(((2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)methyl)-2,4-dihydroxy-6-methoxy-5-methylphenyl)-2-methylpropan-1-one, CHEMBL3889597, CHEBI:187756, LMPK12020072, 142542-77-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCC(C4CCCCC4)CC32)CC1 |
| Np Classifier Class | Dimeric phloroglucinols, Flavan-3-ols |
| Deep Smiles | COccC)cO)ccc6C=O)CC)C))))O))CccO)cccc6O[C@@H][C@H]C6)O))cccccc6)O))O)))))))))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(CC2CCCC3CCC(C4CCCCC4)OC32)CC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-2-methylpropan-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H30O10 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2cccc3c2OC(c2ccccc2)CC3)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAAFBPHWBXQTAW-KDYSTLNUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3214285714285714 |
| Logs | -3.245 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.147 |
| Synonyms | pilosanol b, pilosanol b+ |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | Pilosanol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 526.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.730261915789475 |
| Inchi | InChI=1S/C28H30O10/c1-11(2)23(34)22-25(36)16(24(35)12(3)26(22)37-4)8-14-18(30)10-19(31)15-9-21(33)27(38-28(14)15)13-5-6-17(29)20(32)7-13/h5-7,10-11,21,27,29-33,35-36H,8-9H2,1-4H3/t21-,27+/m0/s1 |
| Smiles | CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Portulaca Pilosa (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145