ITCMDBv1
IngredientID 3201

3-3''linked-(2'-hydroxy-4-hydroxychalcone)-(2'''-hydroxy-4 ''-hydroxy dihydrochalcone)

C30H24O6

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3201
Core Entity Id
6745
Source Entity Count
1
Preferred Name
3-3''linked-(2'-hydroxy-4-hydroxychalcone)-(2'''-hydroxy-4 ''-hydroxy dihydrochalcone)
Name En
Pubchem Id
11488481
Smiles Canonical
C1=CC=C(C(=C1)C(=O)CCC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)C=CC(=O)C4=CC=CC=C4O)O)O
Molecular Formula
C30H24O6
Molecular Weight
480.5160
Inchikey
LXFWAEYIKKRNJT-UKTHLTGXSA-N
Inchi
InChI=1S/C30H24O6/c31-25-7-3-1-5-21(25)27(33)13-9-19-11-15-29(35)23(17-19)24-18-20(12-16-30(24)36)10-14-28(34)22-6-2-4-8-26(22)32/h1-9,11-13,15-18,31-32,35-36H,10,14H2/b13-9+
Isomeric Smiles
C1=CC=C(C(=C1)C(=O)CCC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)/C=C/C(=O)C4=CC=CC=C4O)O)O
Cas Id
Ob Score
Mol Logp
5.8876
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
8
Drug Likeness
0.1850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3-3''Linked-(2'-hydroxy-4-hydroxychalcone)-(2'''-hydroxy-4''-hydroxy dihydrochalcone)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-3''Linked-(2'-hydroxy-4-hydroxychalcone)-(2'''-hydroxy-4''-hydroxy dihydrochalcone)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-3''linked-(2'-hydroxy-4-hydroxychalcone)-(2'''-hydroxy-4 ''-hydroxy dihydrochalcone)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-3''linked-(2'-hydroxy-4-hydroxychalcone)-(2'''-hydroxy-4 ''-hydroxy dihydrochalcone)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄龙胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG LONG DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellow Gentian
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL25198225
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25198225
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-3''Linked-(2'-hydroxy-4-hydroxychalcone)-(2'''-hydroxy-4''-hydroxy dihydrochalcone)黄龙胆HUANG LONG DANYellow GentianSCHEMBL25198225

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007200
Tcmid
12883
Pub Chem
11488481
Tcmbank
TCMBANKIN001526
Etcm Ingredient
3-3''Linked-(2'-hydroxy-4-hydroxychalcone)-(2'''-hydroxy-4''-hydroxy dihydrochalcone)
Itcmdb Generated
ITX-INGREDIENT-41D83A6D820FITX-INGREDIENT-4238C6249EA0

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H24O6/c31-25-7-3-1-5-21(25)27(33)13-9-19-11-15-29(35)23(17-19)24-18-20(12-16-30(24)36)10-14-28(34)22-6-2-4-8-26(22)32/h1-9,11-13,15-18,31-32,35-36H,10,14H2/b13-9+
Mol Wt
480.5160000000001
Mol Log P
5.887600000000008
In Ch Ikey
LXFWAEYIKKRNJT-UKTHLTGXSA-N
Tcm Name
黄龙胆
Tcm Name2
HUANG LONG DAN
Mol2 Path
/TCM_database/2007_3d_all/12889.mol2
Reference
3838
Num Hdonors
4
Tcm Name En
Yellow Gentian
Drug Likeness
0.185
Num Hacceptors
6
Isomeric Smiles
C1=CC=C(C(=C1)C(=O)CCC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)/C=C/C(=O)C4=CC=CC=C4O)O)O
Canonical Smiles
C1=CC=C(C(=C1)C(=O)CCC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)C=CC(=O)C4=CC=CC=C4O)O)O
Herb Alias Names
SCHEMBL25198225
Molecular Weight
480.160
Molecular Formula
C30H24O6
Molecular Formula
C30H24O6
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.678
Quantitative Estimate Of Drug Likeness（Qed）
0.185