Summary

IMPPAT Phytochemical identifier: IMPHY011250

Phytochemical name: Braxin C

Synonymous chemical names:
aquilide a, aquilide-a

External chemical identifiers:
CID:53297436, ChEBI:82527

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)C3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16?,17+,18+,20-/m1/s1

InChIKey:
GPHSJPVUEZFIDE-VGFVQWJBSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@]C[C@H]C=O)C5[C@]CC=C9)C))CC3)))C)O))))C)))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2(OC3CCCCO3)C=CC3(CC3)CC12

Scaffold Graph/Node level:
OC1CCC2(OC3CCCCO3)CCC3(CC3)CC12

Scaffold Graph level:
CC1CCC2(CC3CCCCC3)CCC3(CC3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Illudane sesquiterpenoids

NP-Likeness score: 2.553

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Chemical structure download