Summary

IMPPAT Phytochemical identifier: IMPHY005305

Phytochemical name: Esculentin Steroid

Synonymous chemical names:
esculentin

External chemical identifiers:
CID:188404

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Chemical structure information

SMILES:
COC1CC(OC2CCC3(C(=CCC4(C3C(O)C(O)C3(C4(O)CC(C3)(O)C(=O)C)C)O)C2)C)OC(C1OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)O)C

InChI:
InChI=1S/C42H68O17/c1-19-29(44)34(53-9)30(45)37(56-19)59-33-21(3)55-28(16-26(33)52-8)58-32-20(2)54-27(15-25(32)51-7)57-24-11-12-38(5)23(14-24)10-13-41(49)35(38)31(46)36(47)39(6)17-40(48,22(4)43)18-42(39,41)50/h10,19-21,24-37,44-50H,11-18H2,1-9H3

InChIKey:
DPMVYTYRMGJDQQ-UHFFFAOYSA-N

DeepSMILES:
COCCCOCCCCC=CCCC6CO)CO)CC6O)CCC5)O)C=O)C)))))C)))))O))))C6))C))))))OCC6OCCCOC))CCO6)C))OCOCC)CCC6O))OC)))O))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCC(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)CC3)CC2)CC1

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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: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.088

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Chemical structure download