Summary
IMPPAT Phytochemical identifier: IMPHY007599
Phytochemical name: Cedrane
Synonymous chemical names:cedrane
External chemical identifiers:CID:9548702, ChEBI:36530, ZINC:ZINC000064624201, SureChEMBL:SCHEMBL332962
Chemical structure information
SMILES:
C[C@@H]1CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3CInChI:
InChI=1S/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13+,15+/m1/s1InChIKey:
JJTQQGNEXQKQRF-BIGJJFBESA-NDeepSMILES:
C[C@@H]CC[C@@]C[C@@H]6CC)C)[C@@H]5CC[C@H]8C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CC2CC3CCCC3(C1)C2Scaffold Graph/Node level:
C1CC2CC3CCCC3(C1)C2Scaffold Graph level:
C1CC2CC3CCCC3(C1)C2
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Sesquiterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Cedrane and Isocedrane sesquiterpenoids
NP-Likeness score: 3.3
Chemical structure download
