Summary

IMPPAT Phytochemical identifier: IMPHY012855

Phytochemical name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxa

Synonymous chemical names:
wilfoside k1n

External chemical identifiers:
CID:5469232, ChEMBL:CHEMBL1982456

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Chemical structure information

SMILES:
COC1CC(O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)OC(C1OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)O)C

InChI:
InChI=1S/C58H86O19/c1-31-50(61)39(65-8)26-47(69-31)75-52-33(3)71-49(28-41(52)67-10)77-53-34(4)72-48(29-42(53)68-11)76-51-32(2)70-46(27-40(51)66-9)73-38-20-21-54(6)37(25-38)19-22-57(63)43(54)30-44(74-45(60)18-17-36-15-13-12-14-16-36)55(7)56(62,35(5)59)23-24-58(55,57)64/h12-19,31-34,38-44,46-53,61-64H,20-30H2,1-11H3/b18-17+/t31?,32?,33?,34?,38-,39?,40?,41?,42?,43+,44+,46?,47?,48?,49?,50?,51?,52?,53?,54-,55+,56+,57-,58+/m0/s1

InChIKey:
WXYGKQHQSYONAN-NVRSCGFLSA-N

DeepSMILES:
COCCCO[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)/C=C/cccccc6))))))))))[C@][C@]6O)CC[C@@]5O)C=O)C))))))C)))))O))))C6))C))))))OCC6OCCCOC))CCO6)C))OCCCOC))CCO6)C))OCCCOC))CCO6)C))O)))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CC3=CCC2C2CCCC12

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CC3CCC2C2CCCC12

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4)CC3CCC2C2CCCC12

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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: 1.764

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Chemical structure download