Summary

IMPPAT Phytochemical identifier: IMPHY013606

Phytochemical name: Denin

Synonymous chemical names:
denin

External chemical identifiers:
CID:101268475

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Chemical structure information

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

InChI:
InChI=1S/C33H56O14/c1-13(35)17-8-10-33(43)18-6-5-15-11-16(7-9-31(15,3)20(18)22(37)28(42)32(17,33)4)45-29-26(41)24(39)27(14(2)44-29)47-30-25(40)23(38)21(36)19(12-34)46-30/h13-30,34-43H,5-12H2,1-4H3/t13?,14-,15?,16-,17+,18+,19+,20+,21+,22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33-/m0/s1

InChIKey:
UNWBBBCIZYEGIZ-OZPWDOPWSA-N

DeepSMILES:
OC[C@H]O[C@H]O[C@@H][C@H]C)O[C@H][C@H][C@@H]6O))O))O[C@H]CC[C@]CC6)CC[C@@H][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@@H]5CO)C))))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CC2)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: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.646

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Chemical structure download