Humantendine
PubChem CID: 5490912
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| Compound Synonyms | Humantendine, 82375-28-8, Humantenidine, Gelsedine, 4,20-didehydro-14-hydroxy-, (1R,2S,4S,7S,8S)-6-ethyl-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one, DTXSID701002630, 2'-Ethyl-9'-hydroxy-1-methoxy-3'a,4',8',8'a-tetrahydro-3'H,6'H-spiro[indole-3,7'-[3,6]methanooxepino[4,3-b]pyrrol]-2(1H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12CC1CCC3CC2CCC31 |
| Deep Smiles | CONcccccc6[C@@]C9=O))C[C@@H]N=C[C@H]C[C@@H]8OC[C@H]96))))O)))CC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CC1NCC3CC2OCC31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,4S,7S,8S)-6-ethyl-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22N2O4 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CC1N=CC3CC2OCC31 |
| Inchi Key | FLDAHLDTMBMPJD-CGXZNADYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | humantendine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=NC, CO, COC, cN(OC)C(C)=O |
| Compound Name | Humantendine |
| Exact Mass | 342.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Gi Absorption | False |
| 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/C19H22N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,13,15-17,22H,3,8-9H2,1-2H3/t10-,13+,15+,16?,17+,19+/m1/s1 |
| Smiles | CCC1=N[C@H]2C[C@@]3([C@@H]4C([C@H]1[C@@H]2CO4)O)C5=CC=CC=C5N(C3=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Reference:ISBN:9788185042084