Summary

IMPPAT Phytochemical identifier: IMPHY012396

Phytochemical name: Taxusin

Synonymous chemical names:
taxusin

External chemical identifiers:
CID:167825, ChEMBL:CHEMBL368741, ChEBI:63664, SureChEMBL:SCHEMBL6017679

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Chemical structure information

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

InChI:
InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1

InChIKey:
SKJSIVQEPKBFTJ-HUWILPJBSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@@][C@@H]C6=C))C[C@@H]C[C@@H]C=C[C@H][C@@H]%10OC=O)C))))OC=O)C))))C6C)C)))C))OC=O)C))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCC3=CCCC(C3)CC12

Scaffold Graph/Node level:
CC1CCCC2CCC3CCCC(C3)CC12

Scaffold Graph level:
CC1CCCC2CCC3CCCC(C3)CC12

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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: 2.643

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Chemical structure download