Summary

IMPPAT Phytochemical identifier: IMPHY005725

Phytochemical name: 5-Acetylbrevifoliol

Synonymous chemical names:
5-acetylbrevifoliol

External chemical identifiers:
CID:21578947

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C2=C(C)[C@H](C[C@]2(C[C@H]2[C@@]1(C)[C@@H](OC(=O)C)C[C@@H](C2=C)OC(=O)C)C(O)(C)C)O

InChI:
InChI=1S/C33H42O10/c1-17-23-15-33(31(6,7)39)16-24(37)18(2)27(33)28(43-30(38)22-12-10-9-11-13-22)29(42-21(5)36)32(23,8)26(41-20(4)35)14-25(17)40-19(3)34/h9-13,23-26,28-29,37,39H,1,14-16H2,2-8H3/t23-,24+,25+,26+,28-,29+,32+,33+/m1/s1

InChIKey:
NQHFDIWTHYEYGL-USPMZCCWSA-N

DeepSMILES:
CC=O)O[C@H][C@H]OC=O)cccccc6))))))))C=CC)[C@H]C[C@]5C[C@H][C@@]%10C)[C@@H]OC=O)C)))C[C@@H]C6=C))OC=O)C)))))))))CO)C)C))))O

Functional groups:
C=C(C)C, CC(=O)OC, CC(C)=C(C)C, CO, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CC(OC(=O)c3ccccc3)C3=CCCC3CC12

Scaffold Graph/Node level:
CC1CCCC2CC(OC(O)C3CCCCC3)C3CCCC3CC12

Scaffold Graph level:
CC(CC1CC2CCCC(C)C2CC2CCCC12)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Taxane diterpenoids

NP-Likeness score: 2.579

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Chemical structure download