Summary

IMPPAT Phytochemical identifier: IMPHY000935

Phytochemical name: Baliospermin

Synonymous chemical names:
baliospermin

External chemical identifiers:
CID:442006, ChEBI:2987, ZINC:ZINC000008234241

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Chemical structure information

SMILES:
CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)[C@@H]1O[C@]1(CO)[C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)O

InChI:
InChI=1S/C32H50O8/c1-6-7-8-9-10-11-12-13-14-15-22(34)39-30-17-20(3)31(37)21-16-19(2)25(35)32(21,38)27(36)29(18-33)26(40-29)23(31)24(30)28(30,4)5/h16,20-21,23-24,26-27,33,36-38H,6-15,17-18H2,1-5H3/t20-,21+,23-,24-,26+,27-,29+,30+,31+,32-/m1/s1

InChIKey:
JGUYJMIAKPTIAH-MTAILJIJSA-N

DeepSMILES:
CCCCCCCCCCCC=O)O[C@@]C[C@@H]C)[C@][C@H][C@@H]6C7C)C)))[C@@H]O[C@]3CO))[C@H][C@][C@H]8C=CC5=O))C))))O))O))))))O

Functional groups:
CC(=O)OC, CC1=CCCC1=O, CO, C[C@]1(C)O[C@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C1CC1OC1C1C3CC3CCC21

Scaffold Graph/Node level:
OC1CCC2C1CC1OC1C1C3CC3CCC21

Scaffold Graph level:
CC1CCC2C1CC1CC1C1C3CC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Tetracyclic diterpenoids, Tigliane diterpenoids

NP-Likeness score: 2.776

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Chemical structure download