Summary

IMPPAT Phytochemical identifier: IMPHY005510

Phytochemical name: Cryptosin

Synonymous chemical names:
cryptosin

External chemical identifiers:
CID:21126533

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)C[C@H]2[C@@]4([C@@H]3[C@@H](O)C(=O)[C@]3([C@]4(O)CC[C@@H]3C3=CC(=O)OC3)C)O2)C)C[C@H]([C@@H]1O)O

InChI:
InChI=1S/C29H40O11/c1-26-5-3-15(38-21-10-17(31)22(33)18(11-30)39-21)8-14(26)9-19-29(40-19)24(26)23(34)25(35)27(2)16(4-6-28(27,29)36)13-7-20(32)37-12-13/h7,14-19,21-24,30-31,33-34,36H,3-6,8-12H2,1-2H3/t14-,15-,16+,17+,18+,19-,21+,22-,23+,24+,26-,27-,28+,29-/m0/s1

InChIKey:
NRBYBABUHKEQNM-QCJAYSJESA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)C[C@H][C@@][C@@H]6[C@@H]O)C=O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))O3)))))C))))))C[C@H][C@@H]6O))O

Functional groups:
CC(C)=O, CC1=CC(=O)OC1, CO, C[C@@H]1O[C@@]1(C)C, C[C@H](OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2C(=O)CC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2C(O)CC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2C(C)CC2C4CCC(CC5CCCCC5)CC4CC4CC423)C1

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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: Cardenolides

NP-Likeness score: 3.351

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Chemical structure download