IMPPAT Phytochemical information: 
Strychnochrysine
Strychnochrysine
Summary

SMILES: OC/C=C/1\CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]1[C@H](O)C(=CN([C@H]31)c1c4cccc1)c1cc2-c3[nH]c4c(c3CC[n+]2cc1CC)cccc4
InChI: InChI=1S/C38H38N4O2/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23(12-16-43)27(18-33(38)41)34(36(28)44)37(38)42/h3-10,12,17,19,21,27,33-34,36-37,43-44H,2,11,13-16,18,20H2,1H3/p+1/b23-12+/t27-,33-,34-,36+,37-,38+/m0/s1
InChIKey: QXXYTXDTJHCEMI-XRIXGUHOSA-O
DeepSMILES: OC/C=C\CNCC[C@@][C@@H]5C[C@@H]\9[C@H][C@H]O)C=CN[C@H]%106)cc%11cccc6))))))))ccc-c[nH]ccc5CC[n+]9cc%13CC))))))))cccc6
Scaffold Graph/Node/Bond level: C=C1CN2CCC34c5ccccc5N5C=C(c6cc[n+]7c(c6)-c6[nH]c8ccccc8c6CC7)CC(C1CC23)C54
Scaffold Graph/Node level: CC1CN2CCC34C5CCCCC5N5CC(C6CCN7CCC8C9CCCCC9NC8C7C6)CC(C1CC23)C54
Scaffold Graph level: CC1CC2CCC34C2CC1C1CC(C2CCC5CCC6C7CCCCC7CC6C5C2)CC(C2CCCCC23)C14
Functional groups: CO; C/C=C(\C)C; c[n+](c)C; CN(C)C; cC(=CN(c)C)C; c[nH]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivatives
ClassyFire Class: Strychnos alkaloids
Synonymous chemical names:
strychnochrysine
External chemical identifiers:
CID:CID_102095941; ZINC:ZINC000073242950
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Strychnochrysine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 583.76
Log P RDKit 4.73
Topological polar surface area (Å2) RDKit 66.61
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 38
Number of heavy atoms RDKit 44
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 4
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.16
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 23
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 0.39
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 5
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 2
Number of aromatic rings RDKit 4
Total number of rings RDKit 10
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 10
Strychnochrysine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.24
Strychnochrysine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.14
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes