Sappanol
PubChem CID: 13846649
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| Compound Synonyms | sappanol, 111254-19-4, 98CDE6U7UL, UNII-98CDE6U7UL, (3R,4S)-3-((3,4-Dihydroxyphenyl)methyl)-3,4-dihydro-2H-1-benzopyran-3,4,7-triol, 2H-1-Benzopyran-3,4,7-triol, 3-((3,4-dihydroxyphenyl)methyl)-3,4-dihydro-, (3R,4S)-, 2H-1-Benzopyran-3,4,7-triol, 3-((3,4-dihydroxyphenyl)methyl)-3,4-dihydro-, (3R-cis)-, (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol, SCHEMBL166681, CHEMBL477779, DTXSID501031877, AKOS000277026, FS-8015, Q17747328, (3R,4S)-3-(3,4-Dihydroxybenzyl)chromane-3,4,7-triol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Flavandiols (Leucoanthocyanidins) |
| Deep Smiles | Occcccc6)OC[C@][C@H]6O))O)Ccccccc6)O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Homoisoflavonoids |
| Scaffold Graph Node Level | C1CCC(CC2COC3CCCCC3C2)CC1 |
| Classyfire Subclass | Homoisoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P12931, P35968 |
| Iupac Name | (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O6 |
| Scaffold Graph Node Bond Level | c1ccc(CC2COc3ccccc3C2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPGFEHZDABUJFR-JKSUJKDBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -3.093 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.175 |
| Synonyms | sappanol |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Sappanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 304.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5715839636363635 |
| Inchi | InChI=1S/C16H16O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,15,17-21H,7-8H2/t15-,16+/m0/s1 |
| Smiles | C1[C@@]([C@H](C2=C(O1)C=C(C=C2)O)O)(CC3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Source_db:npass_chem_all