Summary

IMPPAT Phytochemical identifier: IMPHY000963

Phytochemical name: Thalicoside A

Synonymous chemical names:
thalicoside a

External chemical identifiers:
CID:441952, ChEBI:9510

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](CC[C@]34[C@H]2CC[C@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H]([C@H](CC=C(C)C)O)C)O)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C42H70O14/c1-20(2)7-8-22(45)21(3)29-23(46)15-40(6)27-10-9-26-38(4,19-53-36-34(51)32(49)30(47)24(16-43)54-36)28(56-37-35(52)33(50)31(48)25(17-44)55-37)11-12-41(26)18-42(27,41)14-13-39(29,40)5/h7,21-37,43-52H,8-19H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40+,41-,42+/m1/s1

InChIKey:
DWONHNNHWHSAHV-JJMLNUPDSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@]C)[C@H]CC[C@@][C@H]6CC[C@H][C@@]6C7)CC[C@][C@@]6C)C[C@@H][C@@H]5[C@@H][C@H]CC=CC)C))))O))C)))O))))C))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2C(OC3CCCCO3)CCC34CC35CCC3CCCC3C5CCC24)OC1

Scaffold Graph/Node level:
C1CCC(OCC2C(OC3CCCCO3)CCC34CC35CCC3CCCC3C5CCC24)OC1

Scaffold Graph level:
C1CCC(CCC2C(CC3CCCCC3)CCC34CC35CCC3CCCC3C5CCC24)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: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids, Cycloartane triterpenoids

NP-Likeness score: 2.594

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Chemical structure download