7-(8-Formyl-1,7-dihydroxy-5-isopropyl-6-methoxy-3-methyl-2-naphthyl)-2,8-dihydroxy-4-isopropyl-3-methoxy-6-methyl-naphthalene-1-carbaldehyde
PubChem CID: 375713
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| Compound Synonyms | NSC655651, CHEMBL112743, 7-(8-formyl-1,7-dihydroxy-5-isopropyl-6-methoxy-3-methyl-2-naphthyl)-2,8-dihydroxy-4-isopropyl-3-methoxy-6-methyl-naphthalene-1-carbaldehyde, 6,6a(2)-Dimethoxygossypol, 6,6'-METHOXYGOSSYPOL, gossypol-6,6'-dimethyl ether, (-)-6,6'-Dimethoxygossypol, SCHEMBL2622265, DTXSID601314424, BDBM50010446, NSC-655651, 1110-58-3, NCI60_019308, [2,2'-Binaphthalene]-8,8'-dicarboxaldehyde, 1,1',7,7'-tetrahydroxy-6,6'-dimethoxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, 1,7,1'',7''-Tetrahydroxy-5,5''-diisopropyl-6,6''-dimethoxy-3,3''-dimethyl-[2,2'']binaphthalenyl-8,8''-dicarbaldehyde |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | O=CccO)cOC))ccc6cO)ccc6)C))ccC)cccc6O))cC=O))ccc6CC)C)))OC)))O))))))))))))CC)C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P15121 |
| Iupac Name | 7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,8-dihydroxy-3-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT41 |
| Xlogp | 7.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H34O8 |
| Scaffold Graph Node Bond Level | c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUHOXIPLBJIWEG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3125 |
| Logs | -3.69 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.315 |
| Synonyms | gossypol,6,6'-dimethoxy |
| Esol Class | Poorly soluble |
| Functional Groups | cC=O, cO, cOC |
| Compound Name | 7-(8-Formyl-1,7-dihydroxy-5-isopropyl-6-methoxy-3-methyl-2-naphthyl)-2,8-dihydroxy-4-isopropyl-3-methoxy-6-methyl-naphthalene-1-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 546.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.912419200000001 |
| Inchi | InChI=1S/C32H34O8/c1-13(2)21-17-9-15(5)23(29(37)25(17)19(11-33)27(35)31(21)39-7)24-16(6)10-18-22(14(3)4)32(40-8)28(36)20(12-34)26(18)30(24)38/h9-14,35-38H,1-8H3 |
| Smiles | CC1=CC2=C(C(=C(C(=C2C(C)C)OC)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)OC)C(C)C)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| 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 Hirsutum (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Thespesia Populnea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all