methyl (1S,3R,4aS,5aS,6S,10aR)-3-hydroxy-1-methyl-2'-oxospiro[1,3,4,4a,5,5a,7,8,10,10a-decahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
PubChem CID: 101418806
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 |
| Np Classifier Class | Strychnos type |
| Deep Smiles | COC=O)C[C@H]O)O[C@H][C@@H][C@@H]6C[C@@H]NC6)CC[C@@]5C=O)Ncc5cccc6))))))))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,3R,4aS,5aS,6S,10aR)-3-hydroxy-1-methyl-2'-oxospiro[1,3,4,4a,5,5a,7,8,10,10a-decahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O5 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CCN1CC3COCCC3CC12 |
| Inchi Key | BZEARLNMWSCOOH-NHZNEJAVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 16,17-dihydro-17beta-hydroxyisomitraphylline |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(C)=O, C[C@H](O)OC, cNC(C)=O |
| Compound Name | methyl (1S,3R,4aS,5aS,6S,10aR)-3-hydroxy-1-methyl-2'-oxospiro[1,3,4,4a,5,5a,7,8,10,10a-decahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate |
| Exact Mass | 386.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26N2O5/c1-11-13-10-23-8-7-21(14-5-3-4-6-15(14)22-20(21)26)16(23)9-12(13)17(18(24)27-2)19(25)28-11/h3-6,11-13,16-17,19,25H,7-10H2,1-2H3,(H,22,26)/t11-,12-,13+,16-,17?,19+,21-/m0/s1 |
| Smiles | C[C@H]1[C@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C([C@@H](O1)O)C(=O)OC)C5=CC=CC=C5NC4=O |
| 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 Mitragyna Parvifolia (Plant) Rel Props:Reference:ISBN:9770972795006