CID 49843576
PubChem CID: 49843576
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| Compound Synonyms | Gnetulin, 152340-24-4, FS-7758, DA-53661 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2C3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1 |
| Np Classifier Class | Oligomeric stibenes |
| Deep Smiles | COcccccc6O))))/C=CcccO)ccc6CC9cccO)ccc6)O)))))))cccccc6)OC)))O)))))))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CC2C3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1Z)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-1-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H26O8 |
| Scaffold Graph Node Bond Level | C(=C1c2ccccc2C(c2ccccc2)C1c1ccccc1)c1ccccc1 |
| Inchi Key | YUGHGAXRXHODHK-QPSGOUHRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | gnetulin |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=C(c)C, cO, cOC |
| Compound Name | CID 49843576 |
| Exact Mass | 514.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 514.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H26O8/c1-37-26-8-15(3-5-23(26)34)7-21-22-13-20(33)14-25(36)30(22)29(16-4-6-24(35)27(11-16)38-2)28(21)17-9-18(31)12-19(32)10-17/h3-14,28-29,31-36H,1-2H3/b21-7+ |
| Smiles | COC1=C(C=CC(=C1)/C=C\2/C(C(C3=C2C=C(C=C3O)O)C4=CC(=C(C=C4)O)OC)C5=CC(=CC(=C5)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gnetum Ula (Plant) Rel Props:Reference:ISBN:9770972795006