methyl (1R,9S,10R,12S,13S,20S)-9-hydroxy-12-methyl-11-oxa-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2,4,6,14-tetraene-10-carboxylate
PubChem CID: 3032566
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| Compound Synonyms | Vincoline, 11034-66-5, DTXSID60911603, Q15427937, Methyl 2-hydroxy-6,7-didehydro-3,20-epoxyaspidospermidine-3-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCC4(CCCC5CCC21C54)C3 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)[C@@]O[C@H][C@@]C5)C=CCN[C@@H]6[C@@][C@@]%11O)Ncc5cccc6))))))))CC5)))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CC4(CCCN5CCC21C54)CO3 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 742.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9S,10R,12S,13S,20S)-9-hydroxy-12-methyl-11-oxa-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2,4,6,14-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O4 |
| Scaffold Graph Node Bond Level | C1=CC23COC(C2)C2Nc4ccccc4C24CCN(C1)C34 |
| Inchi Key | YOQNZWXFGROKGY-KVKBDHCBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | vincoline |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, COC, COC(C)=O, cN[C@](C)(C)O |
| Compound Name | methyl (1R,9S,10R,12S,13S,20S)-9-hydroxy-12-methyl-11-oxa-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2,4,6,14-tetraene-10-carboxylate |
| Exact Mass | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24N2O4/c1-13-18-8-5-10-23-11-9-19(16(18)23)14-6-3-4-7-15(14)22-21(19,25)20(12-18,27-13)17(24)26-2/h3-8,13,16,22,25H,9-12H2,1-2H3/t13-,16-,18-,19+,20-,21-/m0/s1 |
| Smiles | C[C@H]1[C@]23C[C@@](O1)([C@]4([C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)O)C(=O)OC |
| 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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075