Summary

IMPPAT Phytochemical identifier: IMPHY007505

Phytochemical name: Lanceotoxin B

Synonymous chemical names:
lanceotoxin b

External chemical identifiers:
CID:441864, ChEBI:6372, ZINC:ZINC000008234211

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Chemical structure information

SMILES:
O=C[C@@]12CC[C@@H](C[C@]2(CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C32H44O11/c1-17-25(36)26(37)27(38)28(41-17)42-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(35)40-15-19)9-13-32(29,39)23(22)8-12-31(30,14-20)43-18(2)34/h4-5,15-17,20-23,25-28,36-39H,6-14H2,1-3H3/t17-,20-,21+,22-,23+,25-,26+,27+,28-,29+,30-,31-,32-/m0/s1

InChIKey:
IKNIMVNUBXHADS-YGGZPGJKSA-N

DeepSMILES:
O=C[C@]CC[C@@H]C[C@]6CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C))))))))OC=O)C)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

Functional groups:
CC(=O)OC, CC=O, CO, CO[C@@H](C)OC, c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)co1

Scaffold Graph/Node level:
OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)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: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Bufadienolides

NP-Likeness score: 2.649

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Chemical structure download