Summary
IMPPAT Phytochemical identifier: IMPHY007236
Phytochemical name: Pregnane
Synonymous chemical names:pregnane
External chemical identifiers:CID:6857422, ChEBI:8386, SureChEMBL:SCHEMBL144720
Chemical structure information
SMILES:
CC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2InChI:
InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1InChIKey:
JWMFYGXQPXQEEM-WZBAXQLOSA-NDeepSMILES:
CC[C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCC3CCC21Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Pregnane steroids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Pregnane steroids
NP-Likeness score: 2.134
Chemical structure download
