Summary

IMPPAT Phytochemical identifier: IMPHY000209

Phytochemical name: Euphohelioscopin A

Synonymous chemical names:
euphohelioscopin a

External chemical identifiers:
CID:101831570

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Chemical structure information

SMILES:
CCC/C=C/C=C/C(=O)O[C@@H]1C[C@H]2[C@H](C2(C)C)/C=C(C(=O)[C@@]2([C@@H](/C=C1/C)[C@@H](O)[C@@H](C2)C)OC(=O)C)/C

InChI:
InChI=1S/C30H42O6/c1-8-9-10-11-12-13-26(32)35-25-16-23-22(29(23,6)7)15-19(3)28(34)30(36-21(5)31)17-20(4)27(33)24(30)14-18(25)2/h10-15,20,22-25,27,33H,8-9,16-17H2,1-7H3/b11-10+,13-12+,18-14-,19-15-/t20-,22-,23+,24+,25-,27+,30-/m1/s1

InChIKey:
LVWCGFQTAFKQBI-LHKTWTHKSA-N

DeepSMILES:
CCC/C=C/C=C/C=O)O[C@@H]C[C@H][C@H]C3C)C))/C=CC=O)[C@@][C@@H]/C=C%11/C)))[C@@H]O)[C@@H]C5)C))))OC=O)C)))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC2CCC=CC2CCCC12

Scaffold Graph/Node level:
OC1CCC2CC2CCCCC2CCCC12

Scaffold Graph level:
CC1CCC2CC2CCCCC2CCCC12

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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: Lathyrane diterpenoids

NP-Likeness score: 3.002

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Chemical structure download