Summary

IMPPAT Phytochemical identifier: IMPHY010533

Phytochemical name: 12beta-Acetoxyhuratoxin

Synonymous chemical names:
subtoxin a

External chemical identifiers:
CID:70698302, ChEMBL:CHEMBL3309438, ZINC:ZINC000096086432

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Chemical structure information

SMILES:
CCCCCCCCC/C=C/C=C/[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([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)OC(=O)C

InChI:
InChI=1S/C36H50O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-33-44-30-26-29-32(20-37,43-29)31(40)34(41)25(19-22(4)27(34)39)36(26,46-33)23(5)28(42-24(6)38)35(30,45-33)21(2)3/h15-19,23,25-26,28-31,37,40-41H,2,7-14,20H2,1,3-6H3/b16-15+,18-17+/t23-,25-,26+,28-,29+,30-,31-,32+,33-,34-,35+,36+/m1/s1

InChIKey:
ADIURPPZKNTYEV-SPLXPWGMSA-N

DeepSMILES:
CCCCCCCCC/C=C/C=C/[C@@]O[C@H][C@]O5)C=C)C))[C@@H][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))OC=O)C

Functional groups:
C/C=C/C=C/[C@]1(OC)OCCO1, C=C(C)C, CC(=O)OC, CC1=CCCC1=O, CO, 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: 3.466

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Chemical structure download