Summary

IMPPAT Phytochemical identifier: IMPHY009140

Phytochemical name: Yuccaloiside C

Synonymous chemical names:
yuccaloiside c

External chemical identifiers:
CID:101609654

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O

InChI:
InChI=1S/C63H104O32/c1-22-8-13-63(82-21-22)23(2)36-30(95-63)15-29-27-7-6-25-14-26(9-11-61(25,4)28(27)10-12-62(29,36)5)84-56-46(78)43(75)51(35(20-68)88-56)91-60-54(42(74)38(70)31(16-64)87-60)94-59-49(81)53(40(72)33(18-66)86-59)93-58-48(80)52(39(71)32(17-65)85-58)92-57-47(79)44(76)50(34(19-67)89-57)90-55-45(77)41(73)37(69)24(3)83-55/h22-60,64-81H,6-21H2,1-5H3/t22-,23+,24+,25+,26+,27-,28+,29+,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55+,56-,57+,58+,59+,60+,61+,62+,63-/m1/s1

InChIKey:
YWWXWHIMTHGKQY-VWKDHHNQSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]CO))O[C@H][C@@H][C@H]6O))O))O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))O)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3CCOC(OC4CCOC(OC5CCCOC5OC5CCC(OC6CCC7C(CCC8C7CCC7C9CC%10(CCCCO%10)OC9CC78)C6)OC5)C4)C3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCOC(OC4CCOC(OC5CCCOC5OC5CCC(OC6CCC7C(CCC8C7CCC7C9CC%10(CCCCO%10)OC9CC78)C6)OC5)C4)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCCC(CC4CCCC(CC5CCCCC5CC5CCC(CC6CCC7C(CCC8C7CCC7C9CC%10(CCCCC%10)CC9CC78)C6)CC5)C4)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: Spirostane steroids

NP-Likeness score: 1.614

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Chemical structure download