Summary

IMPPAT Phytochemical identifier: IMPHY014073

Phytochemical name: Taxchinin A

Synonymous chemical names:
taxchinin a

External chemical identifiers:
CID:5319881, ChEMBL:CHEMBL434246, ZINC:ZINC000027311621

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@H](O)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)c1ccccc1)C1=C(C)[C@H](C[C@]1([C@H]2OC(=O)C)C(O)(C)C)O

InChI:
InChI=1S/C33H42O11/c1-16-22(37)14-24(41-18(3)34)32(8)26(16)28(42-19(4)35)33(31(6,7)40)15-23(38)17(2)25(33)27(29(32)43-20(5)36)44-30(39)21-12-10-9-11-13-21/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3/t22-,23-,24-,26-,27+,28-,29-,32+,33-/m0/s1

InChIKey:
VETCXRGMQJYOHM-JGYXPHOZSA-N

DeepSMILES:
CC=O)O[C@H]C[C@H]O)C=C)[C@@H][C@]6C)[C@@H]OC=O)C)))[C@H]OC=O)cccccc6))))))))C=CC)[C@H]C[C@]5[C@H]%10OC=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: 2.474

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Chemical structure download