Hecubine
PubChem CID: 11438319
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| Compound Synonyms | Hecubine, 62874-52-6, (15S,16S,18R)-15-ethyl-11-methyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene, (15S,16S,18R)-15-ethyl-11-methyl-17-oxa-1,11-diazapentacyclo(13.4.1.04,12.05,10.016,18)icosa-4(12),5,7,9-tetraene, AKOS040761819, CS-0158875 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CC(CCC12)CC1CC31 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | CC[C@]CCccCCNC9)C[C@@H][C@H]%11O3)))))))ccn5C))cccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Quebrachamine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CN(CCC12)CC1OC31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (15S,16S,18R)-15-ethyl-11-methyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26N2O |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)CCC1CN(CC3)CC2OC12 |
| Inchi Key | XUDAGNVXWJRKJD-AQNXPRMDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | hecubine, n-methyl-voaphylline (hecubine) |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, C[C@H]1O[C@H]1C, cn(c)C |
| Compound Name | Hecubine |
| Exact Mass | 310.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.205 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 310.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26N2O/c1-3-20-10-8-17-15(14-6-4-5-7-16(14)21(17)2)9-11-22(13-20)12-18-19(20)23-18/h4-7,18-19H,3,8-13H2,1-2H3/t18-,19-,20+/m1/s1 |
| Smiles | CC[C@]12CCC3=C(CCN(C1)C[C@@H]4[C@H]2O4)C5=CC=CC=C5N3C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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