Summary

IMPPAT Phytochemical identifier: IMPHY008246

Phytochemical name: Indicoside A

Synonymous chemical names:
indicoside a

External chemical identifiers:
CID:102058640

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Chemical structure information

SMILES:
CO[C@@H]([C@@H]1O[C@H]([C@@H]([C@H]1O)O)OCC(C(C)C)(CC[C@H]([C@H]1C[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)[C@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O)C)O)CO

InChI:
InChI=1S/C35H62O12/c1-17(2)34(43,16-46-31-27(41)26(40)28(47-31)23(15-36)45-6)12-7-18(3)20-14-22(38)29-33(20,5)11-9-24-32(4)10-8-19(37)13-21(32)25(39)30(42)35(24,29)44/h17-31,36-44H,7-16H2,1-6H3/t18-,19+,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-,32+,33-,34?,35+/m1/s1

InChIKey:
XRSFADLIOJRIOB-UGMDJPENSA-N

DeepSMILES:
CO[C@@H][C@@H]O[C@H][C@@H][C@H]5O))O))OCCCC)C))CC[C@H][C@H]C[C@H][C@@H][C@]5C)CC[C@H][C@@]6O)[C@H]O)[C@@H][C@@H][C@]6C)CC[C@@H]C6)O))))))O)))))))))O))))C))))O)))))))CO

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(CCOC1CCCO1)CCC1CCC2C1CCC1C3CCCCC3CCC21

Scaffold Graph/Node level:
C(CCOC1CCCO1)CCC1CCC2C1CCC1C3CCCCC3CCC21

Scaffold Graph level:
C(CCCC1CCC2C1CCC1C3CCCCC3CCC21)CCC1CCCC1

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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: Bile acids, alcohols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids, Ergostane steroids

NP-Likeness score: 2.632

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Chemical structure download