Summary

IMPPAT Phytochemical identifier: IMPHY006764

Phytochemical name: (1S,7R,7aS)-7-acetyloxy-1-[(E,2R,4S)-6-carboxy-4-hydroxyhept-5-en-2-yl]-5-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid

Synonymous chemical names:
glycinoeclepin b

External chemical identifiers:
CID:131752130, ZINC:ZINC000095619582

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1CC(=C(C2=CC[C@@]([C@]12C)(C)[C@@H](C[C@@H](/C=C(/C(=O)O)C)O)C)C(=O)O)C[C@]12CC[C@H](O1)C(C2=O)(C)C

InChI:
InChI=1S/C31H42O9/c1-16(25(34)35)12-20(33)13-17(2)29(6)10-8-21-24(26(36)37)19(14-23(30(21,29)7)39-18(3)32)15-31-11-9-22(40-31)28(4,5)27(31)38/h8,12,17,20,22-23,33H,9-11,13-15H2,1-7H3,(H,34,35)(H,36,37)/b16-12+/t17-,20-,22+,23-,29+,30+,31+/m1/s1

InChIKey:
RMMQUGYNWLQNHP-YELRAYEVSA-N

DeepSMILES:
CC=O)O[C@@H]CC=CC=CC[C@@][C@]95C))C)[C@@H]C[C@@H]/C=C/C=O)O))C)))O)))C))))))C=O)O)))C[C@]CC[C@H]O5)CC6=O))C)C

Functional groups:
C/C(=CC)C(=O)O, CC(=O)OC, CC(C)=O, CC=C(C)C(C(=O)O)=C(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC1(CC1=CC3=CCCC3CC1)O2

Scaffold Graph/Node level:
OC1CC2CCC1(CC1CCC3CCCC3C1)O2

Scaffold Graph level:
CC1CC2CCC1(CC1CCC3CCCC3C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 2.218

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Chemical structure download