Summary

IMPPAT Phytochemical identifier: IMPHY014961

Phytochemical name: Jurubine

Synonymous chemical names:
jurubine

External chemical identifiers:
CID:52931419, ChEBI:169096

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)CC[C@@H](C4)N)C)C)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C33H57NO8/c1-17(16-40-30-29(38)28(37)27(36)25(15-35)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(34)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,35-39H,5-16,34H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26+,27-,28?,29?,30-,31+,32+,33-/m1/s1

InChIKey:
YEWUMIMAJWFDQG-GJCQDAQXSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@@H]CC[C@@]O)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)N))))))))))C))))))))C))))CC[C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(CCC1CC2C(CC3C2CCC2C4CCCCC4CCC23)O1)COC1CCCCO1

Scaffold Graph/Node level:
C(CCC1CC2C(CC3C2CCC2C4CCCCC4CCC23)O1)COC1CCCCO1

Scaffold Graph level:
C1CCC(CCCCCC2CC3CC4C(CCC5C6CCCCC6CCC54)C3C2)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: Furostane steroids

NP-Likeness score: 2.742

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Chemical structure download