Summary

IMPPAT Phytochemical identifier: IMPHY005335

Phytochemical name: Sitoindoside IX

Synonymous chemical names:
sitoindoside 9, sitoindoside ix

External chemical identifiers:
CID:189586, ChEMBL:CHEMBL1934467, ChEBI:69119, ZINC:ZINC000082190806

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3C[C@@H]3[C@]4([C@]2(C)C(=O)C=C[C@@H]4O)O3)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H48O11/c1-15-11-22(43-30(41)18(15)14-42-31-29(40)28(39)27(38)23(13-35)44-31)16(2)19-5-6-20-17-12-26-34(45-26)25(37)8-7-24(36)33(34,4)21(17)9-10-32(19,20)3/h7-8,16-17,19-23,25-29,31,35,37-40H,5-6,9-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,25-,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1

InChIKey:
WKCJIGSUKSPCKI-WNXUODGFSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O3)))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CO, CO[C@@H](C)OC, C[C@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)CC=C1COC1CCCCO1

Scaffold Graph/Node level:
OC1CCCC23OC2CC2C4CCC(CC5CCC(COC6CCCCO6)C(O)O5)C4CCC2C13

Scaffold Graph level:
CC1CC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)CCC1CCC1CCCCC1

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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: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.425

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Chemical structure download