Summary

IMPPAT Phytochemical identifier: IMPHY007993

Phytochemical name: Euphohelioscopin B

Synonymous chemical names:
euphohelioscopin b

External chemical identifiers:
CID:101831571

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Chemical structure information

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

InChI:
InChI=1S/C30H42O7/c1-8-9-23-24(35-23)10-11-26(32)36-25-14-21-20(29(21,6)7)13-17(3)28(34)30(37-19(5)31)15-18(4)27(33)22(30)12-16(25)2/h10-13,18,20-25,27,33H,8-9,14-15H2,1-7H3/b11-10+,16-12+,17-13+/t18-,20-,21+,22+,23+,24-,25-,27+,30-/m1/s1

InChIKey:
DGJWKAHZGKAFHX-MTILKVFISA-N

DeepSMILES:
CCC[C@@H]O[C@@H]3/C=C/C=O)O[C@@H]C[C@H][C@H]C3C)C))/C=C/C=O)[C@@][C@@H]/C=C/%11C)))[C@@H]O)[C@@H]C5)C))))OC=O)C)))))C

Functional groups:
C/C(=CC)C(C)=O, C/C(C)=CC, CC(=O)OC, CO, C[C@@H]1O[C@@H]1/C=C/C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CC1CO1)OC1C=CC2CCCC2C(=O)C=CC2CC2C1

Scaffold Graph/Node level:
OC(CCC1CO1)OC1CCC2CCCC2C(O)CCC2CC2C1

Scaffold Graph level:
CC(CCC1CC1)CC1CCC2CCCC2C(C)CCC2CC2C1

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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: 3.093

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Chemical structure download