Hemigossypol
PubChem CID: 115300
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| Compound Synonyms | Hemigossypol, 40817-07-0, Isohemigossypol, 2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde, UNII-A7A75KAZ73, 2,3,8-Trihydroxy-6-methyl-4-(1-methylethyl)-1-naphthalenecarboxaldehyde, A7A75KAZ73, CHEBI:5654, DTXSID60193806, 1-Naphthalenecarboxaldehyde, 2,3,8-trihydroxy-6-methyl-4-(1-methylethyl)-, 2,3,8-Trihydroxy-4-isopropyl-6-methyl-1-naphthaldehyde, C09680, CHEMBL2271696, DTXCID60116297, GLXC-10131, AKOS030631905, LMPR0103330004, DA-74085, HY-114595, CS-0063740, Q27106853, 2,3,8-Trihydroxy-4-isopropyl-6-methyl-1-naphthaldehyde # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | O=CccO)cO)ccc6cO)ccc6)C))))))CC)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O4 |
| Scaffold Graph Node Bond Level | c1ccc2ccccc2c1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WWHRTLINNBKCGL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.812 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.654 |
| Synonyms | hemigossypol |
| Esol Class | Soluble |
| Functional Groups | cC=O, cO |
| Compound Name | Hemigossypol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9855654842105257 |
| Inchi | InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=C(C(=C2C(C)C)O)O)C=O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gossypium Barbadense (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Gossypium Herbaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gossypium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hibiscus Trionum (Plant) Rel Props:Reference:ISBN:9788172362300