Summary

IMPPAT Phytochemical identifier: IMPHY001945

Phytochemical name: (1R,2R,6S,7S,8R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one

Synonymous chemical names:
huratoxin

External chemical identifiers:
CID:118701515

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Chemical structure information

SMILES:
CCCCCCCCC/C=C/C=C/C12OC3[C@@](O1)(C[C@H](C1(O2)C3C2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C

InChI:
InChI=1S/C34H48O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-32-40-27-25-28-31(20-35,39-28)29(37)33(38)24(18-22(4)26(33)36)34(25,42-32)23(5)19-30(27,41-32)21(2)3/h14-18,23-25,27-29,35,37-38H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24-,25?,27?,28?,29-,30-,31+,32?,33-,34?/m1/s1

InChIKey:
VWGORPXMXKBHER-VTDVAVJTSA-N

DeepSMILES:
CCCCCCCCC/C=C/C=C/COC[C@@]O5)C[C@H]CO8)C6CO[C@@]3[C@H][C@][C@H]8C=CC5=O))C))))O))O))CO)))))))C)))C=C)C

Functional groups:
C/C=C/C=C/C1(OC)OCCO1, C=C(C)C, CC1=CCCC1=O, CC1O[C@]1(C)C, CO

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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: 3.475

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Chemical structure download