Isocowanol
PubChem CID: 6446784
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| Compound Synonyms | Isocowanol, 105742-85-6, 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one, 9H-Xanthen-9-one, 1-(3,7-dimethyl-2,6-octadienyl)-3,6,8-trihydroxy-5-(4-hydroxy-3-methyl-2-butenyl)-2-methoxy-, 1-((2E)-3,7-dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-5-((E)-4-hydroxy-3-methylbut-2-enyl)-2-methoxyxanthen-9-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | OC/C=C/CccO)cccc6occcO)ccc6c%10=O)))C/C=C/CCC=CC)C)))))C)))))OC)))))))))O)))))))/C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H34O7 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | OCKLFXKYZPPEFU-BEQMOXJMSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | isocowanol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, CO, c=O, cO, cOC, coc |
| Compound Name | Isocowanol |
| Exact Mass | 494.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 494.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H34O7/c1-16(2)7-6-8-17(3)9-12-20-25-24(14-23(33)28(20)35-5)36-29-19(11-10-18(4)15-30)21(31)13-22(32)26(29)27(25)34/h7,9-10,13-14,30-33H,6,8,11-12,15H2,1-5H3/b17-9+,18-10+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(C=C(C(=C3O2)C/C=C(\C)/CO)O)O)O)OC)/C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Nervosa (Plant) Rel Props:Reference:ISBN:9788185042138