ITCMDBv1
IngredientID 8782

8beta-(4'-hydroxytigloyloxy)-2beta-hydroxy-1alphah,5alphah,6betah,7alphah-guai-3,10(14),11(13)-trien-6,12-olide

C20H24O6

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8782
Core Entity Id
12930
Source Entity Count
1
Preferred Name
8beta-(4'-hydroxytigloyloxy)-2beta-hydroxy-1alphah,5alphah,6betah,7alphah-guai-3,10(14),11(13)-trien-6,12-olide
Name En
Pubchem Id
101731289
Smiles Canonical
CC1=CC(C2C1C3C(C(CC2=C)OC(=O)C(=CCO)C)C(=C)C(=O)O3)O
Molecular Formula
C20H24O6
Molecular Weight
360.4060
Inchikey
UUJWTQUSRKDIDN-WNWREUIYSA-N
Inchi
InChI=1S/C20H24O6/c1-9(5-6-21)19(23)25-14-8-11(3)15-13(22)7-10(2)16(15)18-17(14)12(4)20(24)26-18/h5,7,13-18,21-22H,3-4,6,8H2,1-2H3/b9-5+/t13-,14-,15?,16?,17-,18-/m1/s1
Isomeric Smiles
CC1=C[C@H](C2C1[C@@H]3[C@@H]([C@@H](CC2=C)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3)O
Cas Id
Ob Score
Mol Logp
1.4477
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.4500
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
8-beta-(4'-Hydroxytigloyloxy)-2-beta-hydroxy-1-alphaH,5-alphaH,6-betaH,7-alphaH-guai-3,10(14),11(13)-trien-6,12-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8beta-(4'-hydroxytigloyloxy)-2beta-hydroxy-1alphah,5alphah,6betah,7alphah-guai-3,10(14),11(13)-trien-6,12-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8beta-(4'-hydroxytigloyloxy)-2beta-hydroxy-1alphah,5alphah,6betah,7alphah-guai-3,10(14),11(13)-trien-6,12-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

8-beta-(4'-Hydroxytigloyloxy)-2-beta-hydroxy-1-alphaH,5-alphaH,6-betaH,7-alphaH-guai-3,10(14),11(13)-trien-6,12-olide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013651
Tcmid
10766
Pub Chem
101731289
Etcm Ingredient
8-beta-(4'-Hydroxytigloyloxy)-2-beta-hydroxy-1-alphaH,5-alphaH,6-betaH,7-alphaH-guai-3,10(14),11(13)-trien-6,12-olide
Itcmdb Generated
ITX-INGREDIENT-A08CC895E0C7

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H24O6/c1-9(5-6-21)19(23)25-14-8-11(3)15-13(22)7-10(2)16(15)18-17(14)12(4)20(24)26-18/h5,7,13-18,21-22H,3-4,6,8H2,1-2H3/b9-5+/t13-,14-,15?,16?,17-,18-/m1/s1
Mol Wt
360.4060000000001
Mol Log P
1.4477
In Ch Ikey
UUJWTQUSRKDIDN-WNWREUIYSA-N
Num Hdonors
2
Drug Likeness
0.45
Num Hacceptors
6
Isomeric Smiles
CC1=C[C@H](C2C1[C@@H]3[C@@H]([C@@H](CC2=C)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3)O
Canonical Smiles
CC1=CC(C2C1C3C(C(CC2=C)OC(=O)C(=CCO)C)C(=C)C(=O)O3)O
Molecular Weight
360.160
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.256
Quantitative Estimate Of Drug Likeness（Qed）
0.355