N-(2,3-Dihydroxy-1,10-dimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide
PubChem CID: 100173
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| Compound Synonyms | 57866-21-4, N-(2,3-Dihydroxy-1,10-dimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide, NSC354974, 2,3-didemethyl-colchicine, N-(2,3-dihydroxy-1,10-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide, 2,3-Didemethylcolchicine, 2,3-Dimethylcolchicine, NSC 354974, 2,3-Dedimethylcolchicine, CHEMBL1984076, DEIXKZGDCOFYAR-UHFFFAOYSA-N, DTXSID901125731, NSC-354974, 102491-81-6, Acetamide, N-(5,6,7,9-tetrahydro-2,3-dihydroxy-1,10-dimethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)-, Acetamide, N-(5,6,7,9-tetrahydro-2,3-dihydroxy-1,10-dimethyoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)-, N-(5,6,7,9-Tetrahydro-2,3-dihydroxy-1,10-dimethoxy-9-oxobenzo[a]heptalen-7-yl)acetamide, Acetamide, N-(5,6,7,9-tetrahydro-2,3-dihydroxy-1, {10-dimethoxy-9-oxobenzo[a]heptalen-7-yl)-,} (S)-, Acetamide,6,7,9-tetrahydro-2,3-dihydroxy-1,10-dimethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)-, N-(2,3-Dihydroxy-1,10-dimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2C(CCCC3CCCCC32)C1 |
| Np Classifier Class | Phenethylisoquinoline alkaloids |
| Deep Smiles | COcc-ccccc=O)cc7CCCc%12ccc%16O))O))))))NC=O)C)))))))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Tropones |
| Scaffold Graph Node Level | OC1CCCC2C(CCCC3CCCCC32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-(2,3-dihydroxy-1,10-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbon derivatives |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO6 |
| Scaffold Graph Node Bond Level | O=c1cccc2c(c1)CCCc1ccccc1-2 |
| Inchi Key | DEIXKZGDCOFYAR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,3-didemethylcolchicine |
| Esol Class | Soluble |
| Functional Groups | CNC(C)=O, c=O, cO, cOC |
| Compound Name | N-(2,3-Dihydroxy-1,10-dimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide |
| Exact Mass | 371.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.137 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 371.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H21NO6/c1-10(22)21-14-6-4-11-8-16(24)19(25)20(27-3)18(11)12-5-7-17(26-2)15(23)9-13(12)14/h5,7-9,14,24-25H,4,6H2,1-3H3,(H,21,22) |
| Smiles | CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
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