Summary

IMPPAT Phytochemical identifier: IMPHY001189

Phytochemical name: Teixidol

Synonymous chemical names:
teixidol

External chemical identifiers:
CID:101997932

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@]2(C(=C1C)[C@@H](OC(=O)C)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)C(=C)[C@@H](O)CC1)C)OC(=O)C)C(O)(C)C

InChI:
InChI=1S/C28H40O10/c1-13-19(33)10-11-27(9)22(13)24(37-17(5)31)28(26(7,8)34)12-20(35-15(3)29)14(2)21(28)23(36-16(4)30)25(27)38-18(6)32/h19-20,22-25,33-34H,1,10-12H2,2-9H3/t19-,20-,22-,23+,24-,25-,27+,28+/m0/s1

InChIKey:
GIBDQJXCQKGHJG-IGPWBEFCSA-N

DeepSMILES:
CC=O)O[C@H]C[C@]C=C5C))[C@@H]OC=O)C)))[C@@H][C@][C@H][C@@H]7OC=O)C))))C=C)[C@@H]O)CC6)))))C))OC=O)C))))))CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCC3=CCCC3CC12

Scaffold Graph/Node level:
CC1CCCC2CCC3CCCC3CC12

Scaffold Graph level:
CC1CCCC2CCC3CCCC3CC12

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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: 2.834

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Chemical structure download