Summary

IMPPAT Phytochemical identifier: IMPHY005060

Phytochemical name: Iridal

Synonymous chemical names:
iridal

External chemical identifiers:
CID:5318463, ChEMBL:CHEMBL1173373, ZINC:ZINC000033831935

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Chemical structure information

SMILES:
OCCC[C@@H]1/C(=C(C=O)/C)/CC[C@]([C@@]1(C)CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)(C)O

InChI:
InChI=1S/C30H50O3/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-19-29(6)28(17-11-21-31)27(26(5)22-32)18-20-30(29,7)33/h12,14,16,22,28,31,33H,8-11,13,15,17-21H2,1-7H3/b24-14+,25-16+,27-26-/t28-,29+,30+/m1/s1

InChIKey:
KWHXMASXPBOSRE-JKIIOOKNSA-N

DeepSMILES:
OCCC[C@@H]/C=CC=O))/C))/CC[C@][C@@]6C)CC/C=C/CC/C=C/CCC=CC)C)))))C)))))C))))))C)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1

Scaffold Graph/Node level:
CC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Polypodane triterpenoids

NP-Likeness score: 2.862

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Chemical structure download