Summary

IMPPAT Phytochemical identifier: IMPHY007096

Phytochemical name: Bruceantinoside B

Synonymous chemical names:
yadanzioside p, yadanziosides p

External chemical identifiers:
CID:6474271

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)C4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(C)C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H46O16/c1-12(2)13(3)7-19(37)49-25-27-33-11-46-34(27,31(44)45-6)28(42)23(41)26(33)32(5)9-16(36)24(14(4)15(32)8-18(33)48-29(25)43)50-30-22(40)21(39)20(38)17(10-35)47-30/h7,12,15,17-18,20-23,25-28,30,35,38-42H,8-11H2,1-6H3/b13-7+/t15-,17+,18+,20+,21-,22+,23+,25+,26+,27+,28-,30-,32-,33+,34?/m0/s1

InChIKey:
OWJYNFLAIMDDLT-ZDQNXFGCSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=CC)[C@H][C@@]CC6=O)))C)[C@H][C@@H]O)[C@H]O)C[C@H][C@@]6[C@@H]C%10)OC=O)[C@@H]6OC=O)/C=C/CC)C))C)))))))))CO5))))C=O)OC))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC4C5CC(=O)C(OC6CCCCO6)=CC5CC(O1)C24CO3

Scaffold Graph/Node level:
OC1CC2C3CCC4C5CC(O)C(OC6CCCCO6)CC5CC(O1)C24CO3

Scaffold Graph level:
CC1CC2CC3CC(CC4CCCCC4)C(C)CC3C3CCC4CCC23C4C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 3.298

---

Chemical structure download