4-O-Methylsappanol
PubChem CID: 13888973
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| Compound Synonyms | 4-O-methylsappanol, 104778-16-7, (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol, (3R,4S)-3-(3,4-Dihydroxybenzyl)-4-methoxychromane-3,7-diol, (3R,4S)-3-((3,4-dihydroxyphenyl)methyl)-4-methoxy-2,4-dihydrochromene-3,7-diol, CHEMBL477780, HY-N2640, AKOS032962452, DA-60376, FS-10102, CS-0023058, (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-4-methoxy-chromane-3,7-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Flavandiols (Leucoanthocyanidins) |
| Deep Smiles | CO[C@H]cccccc6OC[C@]%10O)Ccccccc6)O))O)))))))))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Homoisoflavonoids |
| Scaffold Graph Node Level | C1CCC(CC2COC3CCCCC3C2)CC1 |
| Classyfire Subclass | Homoisoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P12931, P35968, P10721, P00533, P11362, P21802 |
| Iupac Name | (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O6 |
| Scaffold Graph Node Bond Level | c1ccc(CC2COc3ccccc3C2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHDPKXQKOWHDNA-DLBZAZTESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.22 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.116 |
| Synonyms | 4-o-methylsappanol |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cO, cOC |
| Compound Name | 4-O-Methylsappanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| 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 | -2.908901956521739 |
| Inchi | InChI=1S/C17H18O6/c1-22-16-12-4-3-11(18)7-15(12)23-9-17(16,21)8-10-2-5-13(19)14(20)6-10/h2-7,16,18-21H,8-9H2,1H3/t16-,17+/m0/s1 |
| Smiles | CO[C@H]1C2=C(C=C(C=C2)O)OC[C@@]1(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 Bonduc (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Caesalpinia Bonducella (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Caesalpinia Coriaria (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Caesalpinia Cuculata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Caesalpinia Decapetala (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Caesalpinia Digyna (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Caesalpinia Echinata (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Caesalpinia Japonica (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Caesalpinia Major (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Caesalpinia Mimosoides (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Caesalpinia Tinctoria (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Caesalpinia Volkensii (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Haematoxylum Campechianum (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Ocimum Campechianum (Plant) Rel Props:Reference: