Summary

IMPPAT Phytochemical identifier: IMPHY000942

Phytochemical name: Ziziphin

Synonymous chemical names:
ziziphin

External chemical identifiers:
CID:441957, ChEBI:10120, SureChEMBL:SCHEMBL350002

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Chemical structure information

SMILES:
CC(=C[C@@H]1O[C@@]23OC[C@@]4(C2)[C@@H]([C@H]3[C@@](C1)(C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O)CC[C@H]1[C@@]4(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C

InChI:
InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)40(64-26(5)52)35(55)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)67-43-38(58)36(56)30(20-60-43)66-44-39(59)37(57)34(54)24(3)62-44/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24-,25-,28-,29+,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,47-,48+,49-,50-,51-/m0/s1

InChIKey:
SPFBVQWRJFUDBB-FYBFSNJASA-N

DeepSMILES:
CC=C[C@@H]O[C@@]OC[C@@]C5)[C@@H][C@H]6[C@@]C%10)C)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)C))))OC=O)C))))O))))))))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6C(OC7CCCCO7)CCOC67CC54CO7)C3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6C(OC7CCCCO7)CCOC67CC54CO7)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6C(CC7CCCCC7)CCCC67CCC54C7)C3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.396

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Chemical structure download