IMPPAT Phytochemical information:
Rolliniastatin 1
Summary
IMPPAT Phytochemical identifier: IMPHY011995
Phytochemical name: Rolliniastatin 1
Synonymous chemical names:rolliniastatin 1
External chemical identifiers:CID:13713015, ChEMBL:CHEMBL453675, ZINC:ZINC000044359682
Chemical structure information
SMILES:
CCCCCCCCCC[C@H]([C@@H]1CC[C@@H](O1)[C@H]1CC[C@H](O1)[C@H](CCCCCCCCCC[C@@H](CC1=C[C@H](OC1=O)C)O)O)OInChI:
InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35-,36-/m1/s1InChIKey:
MBABCNBNDNGODA-JLWJZSOHSA-NDeepSMILES:
CCCCCCCCCC[C@H][C@@H]CC[C@@H]O5)[C@H]CC[C@H]O5)[C@H]CCCCCCCCCC[C@@H]CC=C[C@H]OC5=O)))C)))))O))))))))))))O))))))))))OFunctional groups:
CC1=CCOC1=O, CO, COC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1Scaffold Graph level:
CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Fatty acyls
ClassyFire Subclass: Fatty alcohols
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Linear polyketides
NP Classifier Class: Acetogenins
NP-Likeness score: 1.824
Chemical structure download