Summary

IMPPAT Phytochemical identifier: IMPHY007936

Phytochemical name: [(3S,8R,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan

Synonymous chemical names:
dregeoside ap1

External chemical identifiers:
CID:5458900

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Chemical structure information

SMILES:
COC1CC(O[C@H]2CC[C@]3(C(=CC[C@@H]4C3[C@H](OC(=O)C)[C@@H](OC(=O)CC(C)C)[C@]3([C@]4(O)CC[C@@H]3C(=O)C)C)C2)C)OC(C1OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)O)C

InChI:
InChI=1S/C56H90O20/c1-26(2)21-40(59)73-52-50(71-32(8)58)44-36(56(62)20-18-35(27(3)57)55(52,56)10)16-15-33-22-34(17-19-54(33,44)9)72-41-23-37(63-11)47(29(5)67-41)74-42-24-38(64-12)48(30(6)68-42)75-43-25-39(65-13)49(31(7)69-43)76-53-46(61)51(66-14)45(60)28(4)70-53/h15,26,28-31,34-39,41-53,60-62H,16-25H2,1-14H3/t28?,29?,30?,31?,34-,35+,36+,37?,38?,39?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50-,51?,52+,53?,54-,55-,56-/m0/s1

InChIKey:
DNBGHHQKCVFJFT-KTWCSBCSSA-N

DeepSMILES:
COCCCO[C@H]CC[C@]C=CC[C@@H]C6[C@H]OC=O)C)))[C@@H]OC=O)CCC)C)))))[C@][C@]6O)CC[C@@H]5C=O)C))))))C))))))))C6))C))))))OCC6OCCCOC))CCO6)C))OCCCOC))CCO6)C))OCOCC)CCC6O))OC)))O)))))))))))))))))C

Functional groups:
CC(=O)OC, 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(OC5CCC(OC6CCCCO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC6C(CCC7C8CCCC8CCC67)C5)OC4)OC3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC6C(CCC7C8CCCC8CCC67)C5)CC4)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: 1.929

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Chemical structure download