Humantenine
PubChem CID: 44593672
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| Compound Synonyms | Humantenine, 82375-29-9, (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one, 19(Z)-Akuammidine, (19Z)-Rhazine, (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methylspiro(11-oxa-5-azatricyclo(6.3.1.04,9)dodecane-2,3'-indole)-2'-one, CHEMBL523399, DTXSID601318183, HY-N4031, NEA97331, AKOS040760452, DA-64301, 1ST161134, CS-0024484 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3 |
| Np Classifier Class | Corynanthe type, Strychnos type |
| Deep Smiles | CONcccccc6[C@@]C9=O))C[C@@H]NC)C/C=CC))/[C@@H]C[C@H]9OC[C@H]%106 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1'-methoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O3 |
| Scaffold Graph Node Bond Level | C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SJKRPUOXUNOPOP-YDAOCWKESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.117 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.636 |
| Synonyms | humantenine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CN(C)C, COC, cN(OC)C(C)=O |
| Compound Name | Humantenine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2322592307692313 |
| Inchi | InChI=1S/C21H26N2O3/c1-4-13-11-22(2)18-10-21(19-9-14(13)15(18)12-26-19)16-7-5-6-8-17(16)23(25-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/b13-4+/t14-,15-,18-,19+,21-/m0/s1 |
| Smiles | C/C=C/1\CN([C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC)C |
| Nring | 6.0 |
| 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 Aristolochia Elegans (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dalea Elegans (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Desmodium Elegans (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Galium Elegans (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Gelsemium Sempervirens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Helenium Elegans (Plant) Rel Props:Reference: - 8. Outgoing r'ship
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FOUND_INto/from Thalictrum Elegans (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Zinnia Elegans (Plant) Rel Props:Reference: