Perivine
PubChem CID: 6473766
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| Compound Synonyms | Perivine, 2673-40-7, Perivin, Vobasan-17-oic acid, 4-demethyl-3-oxo-, methyl ester, BRN 0046952, UNII-G388O8884F, PERIVINE [MI], G388O8884F, 4-25-00-01712 (Beilstein Handbook Reference), methyl (1S,14R,15E,18S)-15-ethylidene-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate, Vobassan-17-oic acid, 4-demethyl-3-oxo-, methyl ester, 2,6-METHANO-1H-AZECINO(5,4-B)INDOLE-14-CARBOXYLIC ACID, 5-ETHYLIDENE-2,3,4,5,6,7,8,9-OCTAHYDRO-8-OXO-, METHYL ESTER, 2,6-Methano-1H-azecino[5,4-b]indole-14-carboxylic acid, 5-ethylidene-2,3,4,5,6,7,8,9-octahydro-8-oxo-, methyl ester, Methyl (1S,14R,15E,18R)-15-ethylidene-12-oxo-10,17-diazatetracyclo(12.3.1.0,.0,)octadeca-3(11),4,6,8-tetraene-18-carboxylic acid, Methyl (1S,14R,15E,18R)-15-ethylidene-12-oxo-10,17-diazatetracyclo[12.3.1.0,.0,]octadeca-3(11),4,6,8-tetraene-18-carboxylic acid, methyl (1S,14R,15E,18S)-15-ethylidene-12-oxo-10,17-diazatetracyclo(12.3.1.03,11.04,9)octadeca-3(11),4,6,8-tetraene-18-carboxylate, 4-Demethyl-3-oxovobasan-17-oic acid methyl ester, CHEMBL521377, DTXSID701043270, HY-N6062, BDBM50480291, AKOS040758483, FP65540, DA-56705, CS-0032274, Q27278686, Vobasan-17-oic acid,4-demethyl-3-oxo-,methyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC1CC(C)C1CC3CCCCC3C1C2 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)[C@@H][C@H]NC/C=C/C))/[C@@H]6CC=O)ccC%10)cccccc6[nH]9 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Vobasan alkaloids |
| Scaffold Graph Node Level | CC1CNC2CC1CC(O)C1NC3CCCCC3C1C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1S,14R,15E,18S)-15-ethylidene-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22N2O3 |
| Scaffold Graph Node Bond Level | C=C1CNC2Cc3c([nH]c4ccccc34)C(=O)CC1C2 |
| Inchi Key | NKTORRNHKYVXSU-XXMLWKDOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | perivine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CNC, COC(C)=O, cC(C)=O, c[nH]c |
| Compound Name | Perivine |
| Exact Mass | 338.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13-,16-,18-/m0/s1 |
| Smiles | C/C=C\1/CN[C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/25665941 - 2. Outgoing r'ship
FOUND_INto/from Tabernaemontana Dichotoma (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference:ISBN:9788172362300