Summary

IMPPAT Phytochemical identifier: IMPHY001843

Phytochemical name: Simplexin

Synonymous chemical names:
simplexin

External chemical identifiers:
CID:119045, ChEMBL:CHEMBL444290, ZINC:ZINC000008234267, FDASRS:9QZ71FI0LO

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Chemical structure information

SMILES:
CCCCCCCCC[C@@]12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C

InChI:
InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1

InChIKey:
JAQJQYMDHBSCKO-JDVVNZBPSA-N

DeepSMILES:
CCCCCCCCC[C@@]O[C@H][C@@]O5)C[C@H][C@@]O8)[C@H]6[C@@H]O[C@@]3[C@H][C@][C@H]8C=CC5=O))C))))O))O))CO)))))))C)))C=C)C

Functional groups:
C=C(C)C, CC1=CCCC1=O, CO, C[C@@]1(OC)OCCO1, C[C@]1(C)O[C@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C1CC1OC1C1C3OC4OC3CCC21O4

Scaffold Graph/Node level:
OC1CCC2C1CC1OC1C1C3OC4OC3CCC21O4

Scaffold Graph level:
CC1CCC2C1CC1CC1C1C3CC4CC3CCC21C4

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Daphnane diterpenoids

NP-Likeness score: 3.418

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Chemical structure download