Vincaminoreine
PubChem CID: 12444831
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| Compound Synonyms | Vincaminoreine, 2411-51-0, 3H-3,7-Methanoazacycloundecino(5,4-b)indole-9-carboxylic acid, 7-ethyl-1,4,5,6,7,8,9,10-octahydro-10-methyl-, methyl ester, (7S-(7R*,9S*))-, (+)-Vincaminorein |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CC4CCCCC4C3CCC(C1)C2 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | COC=O)[C@@H]C[C@]CC))CCCNC6)CCcc%11nC)cc5cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Quebrachamine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN(CCC12)C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (13R,15S)-15-ethyl-11-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H30N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)CCC1CCCN(CC3)C1 |
| Inchi Key | AULRJVXQWYCCSG-GCJKJVERSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | vincaminoreine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC(C)=O, cn(c)C |
| Compound Name | Vincaminoreine |
| Exact Mass | 354.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.231 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 354.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H30N2O2/c1-4-22-11-7-12-24(15-22)13-10-17-16-8-5-6-9-19(16)23(2)20(17)18(14-22)21(25)26-3/h5-6,8-9,18H,4,7,10-15H2,1-3H3/t18-,22+/m1/s1 |
| Smiles | CC[C@@]12CCCN(C1)CCC3=C([C@@H](C2)C(=O)OC)N(C4=CC=CC=C34)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Vinca Major (Plant) Rel Props:Reference:ISBN:9788172363093