ITCMDBv1
IngredientID 5424

3'-[gamma-hydroxymethyl-(e)-gamma-methylallyl]-2,4,2',4'-tetrahydroxychalcone 11'-o-coumarate

C29H26O8

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Herb: 1Ingredient: 1Target: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5424
Core Entity Id
9219
Source Entity Count
1
Preferred Name
3'-[gamma-hydroxymethyl-(e)-gamma-methylallyl]-2,4,2',4'-tetrahydroxychalcone 11'-o-coumarate
Name En
Pubchem Id
10228895
Smiles Canonical
CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=C(C=C(C=C2)O)O)O)COC(=O)C=CC3=CC=C(C=C3)O
Molecular Formula
C29H26O8
Molecular Weight
502.5190
Inchikey
XXQUTHYOIGFGPG-MPKNGZDBSA-N
Inchi
InChI=1S/C29H26O8/c1-18(17-37-28(35)15-5-19-3-8-21(30)9-4-19)2-11-23-26(33)14-12-24(29(23)36)25(32)13-7-20-6-10-22(31)16-27(20)34/h2-10,12-16,30-31,33-34,36H,11,17H2,1H3/b13-7+,15-5+,18-2+
Isomeric Smiles
C/C(=C\CC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)/COC(=O)/C=C/C3=CC=C(C=C3)O
Cas Id
Ob Score
Mol Logp
4.8561
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
9
Drug Likeness
0.1210
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3'-[gamma-Hydroxymethyl-(E)-gamma-methylallyl]-2,4,2',4'-tetrahydroxy-chalcone 11'-O-coumarate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-[gamma-hydroxymethyl-(e)-gamma-methylallyl]-2,4,2',4'-tetrahydroxychalcone 11'-o-coumarate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'-[gamma-hydroxymethyl-(e)-gamma-methylallyl]-2,4,2',4'-tetrahydroxychalcone 11'-o-coumarate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2E)-4-[3-[(2E)-3-(2,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]-2,6-dihydroxyphenyl]-2-methyl-2-buten-1-yl (2E)-3-(4-hydroxyphenyl)-2-propenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-4-[3-[(2E)-3-(2,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]-2,6-dihydroxyphenyl]-2-methyl-2-buten-1-yl (2E)-3-(4-hydroxyphenyl)-2-propenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-(4-Coumaroyloxy-3-methylbutyl-2(E)-enyl)-2,4,2',4'-tetrahydroxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-(4-Coumaroyloxy-3-methylbutyl-2(E)-enyl)-2,4,2',4'-tetrahydroxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
376362-05-9
Role
alias
Source
HERB_v2
Preferred
No
Name
376362-05-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50250979
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50250979
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:140133
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:140133
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL514745
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL514745
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101101038
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101101038
Role
alias
Source
itcmdb_public
Preferred
No
Name
Demethoxyisogemichalcone C
Role
alias
Source
HERB_v2
Preferred
No
Name
Demethoxyisogemichalcone C
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120122
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120122
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(E)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(E)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3'-[gamma-Hydroxymethyl-(E)-gamma-methylallyl]-2,4,2',4'-tetrahydroxy-chalcone 11'-O-coumarate(2E)-4-[3-[(2E)-3-(2,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]-2,6-dihydroxyphenyl]-2-methyl-2-buten-1-yl (2E)-3-(4-hydroxyphenyl)-2-propenoate3'-(4-Coumaroyloxy-3-methylbutyl-2(E)-enyl)-2,4,2',4'-tetrahydroxychalcone376362-05-9BDBM50250979CHEBI:140133CHEMBL514745DTXSID101101038Demethoxyisogemichalcone CLMPK12120122[(E)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009772
Npass
NPC275903
Tcmid
10505
Pub Chem
10228895
Etcm Ingredient
3'-[gamma-Hydroxymethyl-(E)-gamma-methylallyl]-2,4,2',4'-tetrahydroxy-chalcone 11'-O-coumarate
Itcmdb Generated
ITX-INGREDIENT-7C6541AC25B5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C29H26O8/c1-18(17-37-28(35)15-5-19-3-8-21(30)9-4-19)2-11-23-26(33)14-12-24(29(23)36)25(32)13-7-20-6-10-22(31)16-27(20)34/h2-10,12-16,30-31,33-34,36H,11,17H2,1H3/b13-7+,15-5+,18-2+
Mol Wt
502.5190000000002
Mol Log P
4.856100000000007
In Ch Ikey
XXQUTHYOIGFGPG-MPKNGZDBSA-N
Num Hdonors
5
Drug Likeness
0.121
Num Hacceptors
8
Isomeric Smiles
C/C(=C\CC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)/COC(=O)/C=C/C3=CC=C(C=C3)O
Canonical Smiles
CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=C(C=C(C=C2)O)O)O)COC(=O)C=CC3=CC=C(C=C3)O
Herb Alias Names
Demethoxyisogemichalcone CCHEMBL5147453'-(4-Coumaroyloxy-3-methylbutyl-2(E)-enyl)-2,4,2',4'-tetrahydroxychalconeCHEBI:140133DTXSID101101038BDBM50250979LMPK12120122376362-05-9(2E)-4-[3-[(2E)-3-(2,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]-2,6-dihydroxyphenyl]-2-methyl-2-buten-1-yl (2E)-3-(4-hydroxyphenyl)-2-propenoate[(E)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular Weight
502.160
Molecular Formula
C29H26O8
Molecular Formula
C29H26O8
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.889
Quantitative Estimate Of Drug Likeness（Qed）
0.121