Summary

IMPPAT Phytochemical identifier: IMPHY014623

Phytochemical name: ED-71; Edirol

Synonymous chemical names:
c30h50o5

External chemical identifiers:
CID:126843179, ZINC:ZINC000059201374

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Chemical structure information

SMILES:
OCCCO[C@@H]1[C@H](O)C/C(=CC=C/2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C(=C)[C@H]1O

InChI:
InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11-,23-12+/t20-,24-,25+,26-,27-,28-,30-/m1/s1

InChIKey:
FZEXGDDBXLBRTD-CXDXTUCNSA-N

DeepSMILES:
OCCCO[C@@H][C@H]O)C/C=CC=CCCC[C@][C@H]6CC[C@@H]5[C@@H]CCCCO)C)C)))))C))))))C))))))))/C=C)[C@H]6O

Functional groups:
C=C(C)/C(C)=C/C=C(/C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1=CC=C1CCCC2CCCC12

Scaffold Graph/Node level:
CC1CCCCC1CCC1CCCC2CCCC21

Scaffold Graph level:
CC1CCCCC1CCC1CCCC2CCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Vitamin d and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Vitamin D3 and derivatives

NP-Likeness score: 2.351

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Chemical structure download