ITCMDBv1
IngredientID 35990

Tunicatachalcone

C26H30O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35990
Core Entity Id
43194
Source Entity Count
1
Preferred Name
Tunicatachalcone
Name En
Pubchem Id
42607661
Smiles Canonical
CC(=CCC1(C(=O)C=C(C(=C(C=CC2=CC=CC=C2)O)C1=O)OC)CC=C(C)C)C
Molecular Formula
C26H30O4
Molecular Weight
406.5220
Inchikey
FHECBCWIVGBBEG-OKCWMKPZSA-N
Inchi
InChI=1S/C26H30O4/c1-18(2)13-15-26(16-14-19(3)4)23(28)17-22(30-5)24(25(26)29)21(27)12-11-20-9-7-6-8-10-20/h6-14,17,27H,15-16H2,1-5H3/b12-11+,24-21-
Isomeric Smiles
CC(=CCC1(C(=O)C=C(/C(=C(\C=C\C2=CC=CC=C2)/O)/C1=O)OC)CC=C(C)C)C
Cas Id
Ob Score
Mol Logp
5.8930
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
7
Drug Likeness
0.2650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tunicatachalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tunicatachalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tunicatachalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
包膜灰毛豆*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAO MO HUI MAO DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tunicate Tephrosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6Z)-6-((E)-1-hydroxy-3-phenylprop-2-enylidene)-5-methoxy-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6Z)-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-methoxy-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3',3'-Di-(gamma,gamma-dimethylallyl)-2',4'-di-oxo-enolchalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',3'-Di-(gamma,gamma-dimethylallyl)-2',4'-di-oxo-enolchalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
329038-96-2
Role
alias
Source
HERB_v2
Preferred
No
Name
329038-96-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-cyclohexene-1,3-dione, 6-[(2E)-1-hydroxy-3-phenyl-2-propenylidene]-5-methoxy-2,2-bis(3-methyl-2-butenyl)-, (6Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-cyclohexene-1,3-dione, 6-[(2E)-1-hydroxy-3-phenyl-2-propenylidene]-5-methoxy-2,2-bis(3-methyl-2-butenyl)-, (6Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(1-Hydroxy-3-phenyl-allylidene)-5-methoxy-2,2-bis-(3-methyl-but-2-enyl)-cyclohex-4-ene-1,3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(1-Hydroxy-3-phenyl-allylidene)-5-methoxy-2,2-bis-(3-methyl-but-2-enyl)-cyclohex-4-ene-1,3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:184572
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:184572
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5191750
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5191750
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

包膜灰毛豆*BAO MO HUI MAO DOUTunicate Tephrosia*(6Z)-6-((E)-1-hydroxy-3-phenylprop-2-enylidene)-5-methoxy-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione(6Z)-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-methoxy-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione3',3'-Di-(gamma,gamma-dimethylallyl)-2',4'-di-oxo-enolchalcone329038-96-24-cyclohexene-1,3-dione, 6-[(2E)-1-hydroxy-3-phenyl-2-propenylidene]-5-methoxy-2,2-bis(3-methyl-2-butenyl)-, (6Z)-6-(1-Hydroxy-3-phenyl-allylidene)-5-methoxy-2,2-bis-(3-methyl-but-2-enyl)-cyclohex-4-ene-1,3-dioneCHEBI:184572CHEMBL5191750

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047349
Tcmid
22094
Pub Chem
426076615324259
Tcmbank
TCMBANKIN041076

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C26H30O4/c1-18(2)13-15-26(16-14-19(3)4)23(28)17-22(30-5)24(25(26)29)21(27)12-11-20-9-7-6-8-10-20/h6-14,17,27H,15-16H2,1-5H3/b12-11+,24-21-
Mol Wt
406.5220000000003
Mol Log P
5.893000000000006
In Ch Ikey
FHECBCWIVGBBEG-OKCWMKPZSA-N
Tcm Name
包膜灰毛豆*
Tcm Name2
BAO MO HUI MAO DOU
Mol2 Path
/TCM_database/2007_3d_all/22110.mol2
Reference
5109
Num Hdonors
1
Tcm Name En
Tunicate Tephrosia*
Drug Likeness
0.265
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1(C(=O)C=C(/C(=C(\C=C\C2=CC=CC=C2)/O)/C1=O)OC)CC=C(C)C)C
Canonical Smiles
CC(=CCC1(C(=O)C=C(C(=C(C=CC2=CC=CC=C2)O)C1=O)OC)CC=C(C)C)C
Herb Alias Names
CHEMBL5191750(6Z)-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-methoxy-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione3',3'-Di-(gamma,gamma-dimethylallyl)-2',4'-di-oxo-enolchalcone4-cyclohexene-1,3-dione, 6-[(2E)-1-hydroxy-3-phenyl-2-propenylidene]-5-methoxy-2,2-bis(3-methyl-2-butenyl)-, (6Z)-6-(1-Hydroxy-3-phenyl-allylidene)-5-methoxy-2,2-bis-(3-methyl-but-2-enyl)-cyclohex-4-ene-1,3-dione(6Z)-6-((E)-1-hydroxy-3-phenylprop-2-enylidene)-5-methoxy-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione4-cyclohexene-1,3-dione, 6-((2E)-1-hydroxy-3-phenyl-2-propenylidene)-5-methoxy-2,2-bis(3-methyl-2-butenyl)-, (6Z)-CHEBI:184572329038-96-2
Molecular Weight
406.5 g/mol
Molecular Formula
C26H30O4
Num Rotatable Bonds
7