Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009279

Phytochemical name: 1,3-Benzenedicarboxaldehyde, 5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-decahydro-4-hydroxy-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-

Synonymous chemical names:
macrocarpal i

External chemical identifiers:
CID:CID_9983050, ChEBI:CHEBI:168083, ZINC:ZINC000031494946, MolPort-035-706-260

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Chemical structure information

SMILES:
O=Cc1c(O)c([C@@H]([C@@H]2CC[C@@]([C@H]3[C@@]2(C)CC[C@H](C3)C(O)(C)C)(C)O)CC(C)C)c(c(c1O)C=O)O

InChI:
InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16-,17-,20+,21-,27+,28-/m1/s1

InChIKey:
PXQFFMATXFLUPK-WFKARHRNSA-N

DeepSMILES:
O=CccO)c[C@@H][C@@H]CC[C@@][C@H][C@@]6C)CC[C@H]C6)CO)C)C)))))))C)O)))))CCC)C))))ccc6O))C=O)))O

Functional groups:
cC=O, cO, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2CCCC3CCCCC32)cc1

Scaffold Graph/Node level:
C1CCC(CC2CCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)CC1

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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: Polyketides, Terpenoids

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Phloroglucinol-terpene hybrids

NP-Likeness score: 2.107

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Chemical structure download