(1S,2S,3R,6Z,7S,9R,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one
PubChem CID: 101297582
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC23C(C)CC(CC12)C12CCCC13C1CCCCC1C2 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C/C=CCO[C@H][C@@][C@H]6C[C@@H]OC6=O)))[C@@][C@@]6CCN5C))))cccccc6N9C))))))))))))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1COCC23C(O)OC(CC12)C12NCCC13C1CCCCC1N2 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,3R,6Z,7S,9R,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O4 |
| Scaffold Graph Node Bond Level | C=C1COCC23C(=O)OC(CC12)C12NCCC13c1ccccc1N2 |
| Inchi Key | LKCWICFZIMFWBP-LZCMUJPSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | isocorymine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CC(=O)OC, CO[C@H](C)O, cN(C)[C@@](C)(C)N(C)C |
| Compound Name | (1S,2S,3R,6Z,7S,9R,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H26N2O4/c1-4-13-12-27-18(25)21-15(13)11-17(28-19(21)26)22-20(21,9-10-23(22)2)14-7-5-6-8-16(14)24(22)3/h4-8,15,17-18,25H,9-12H2,1-3H3/b13-4+/t15-,17+,18+,20-,21-,22+/m0/s1 |
| Smiles | C/C=C/1\CO[C@H]([C@]23[C@H]1C[C@H]([C@@]45[C@@]2(CCN4C)C6=CC=CC=C6N5C)OC3=O)O |
| 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 Hunteria Zeylanica (Plant) Rel Props:Reference:ISBN:9788185042114