Summary

IMPPAT Phytochemical identifier: IMPHY002763

Phytochemical name: [(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate

Synonymous chemical names:
brachycarpone

External chemical identifiers:
CID:101317834

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1CC(=O)OC([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]3[C@]1(C)CCC(=O)O1)(C)C

InChI:
InChI=1S/C29H44O6/c1-17(30)33-22-16-24(32)34-25(2,3)20-11-14-27(5)21(29(20,22)7)9-8-18-19(10-13-26(18,27)4)28(6)15-12-23(31)35-28/h18-22H,8-16H2,1-7H3/t18-,19+,20+,21+,22-,26-,27-,28+,29+/m1/s1

InChIKey:
YRZWUYVBIAACPY-MPRQTAEQSA-N

DeepSMILES:
CC=O)O[C@@H]CC=O)OC[C@H][C@@]7C)[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H]5[C@]C)CCC=O)O5)))))))))))))))C)C

Functional groups:
CC(=O)OC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C(C4CCC(=O)O4)CCC23)CO1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(C4CCC(O)O4)CCC23)CO1

Scaffold Graph level:
CC1CCC2CCC3C(CCC4C(C5CCC(C)C5)CCC43)C2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.768

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Chemical structure download