Summary

IMPPAT Phytochemical identifier: IMPHY001409

Phytochemical name: [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17

Synonymous chemical names:
gnidilatin

External chemical identifiers:
CID:44575850, ChEMBL:CHEMBL454006, ZINC:ZINC000008234252

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Chemical structure information

SMILES:
CCCCCCCCC[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)c1ccccc1

InChI:
InChI=1S/C37H48O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h12-14,16-17,19,23,25-26,28-30,32,38,41-42H,2,6-11,15,18,20H2,1,3-5H3/t23-,25-,26+,28-,29+,30-,32-,33+,34-,35-,36+,37+/m1/s1

InChIKey:
MAKBJYBPYTYDBJ-OYICXTIPSA-N

DeepSMILES:
CCCCCCCCC[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)cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC23OC4OC1C(O4)C2C1OC1CC1C(=O)C=CC13)c1ccccc1

Scaffold Graph/Node level:
OC1CCC2C1CC1OC1C1C3OC4OC3C(OC(O)C3CCCCC3)CC21O4

Scaffold Graph level:
CC(CC1CC23CC4CC1C(C4)C2C1CC1CC1C(C)CCC13)C1CCCCC1

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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: 2.909

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Chemical structure download