ITCMDBv1
IngredientID 24530

Licochalcone b

C16H14O5

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 8Ingredient: 1Reference: 1Target: 13Links: 22
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24530
Core Entity Id
30455
Source Entity Count
1
Preferred Name
Licochalcone b
Name En
Pubchem Id
5318999
Smiles Canonical
COC1=C(C=CC(=C1O)O)C=CC(=O)C2=CC=C(C=C2)O
Molecular Formula
C16H14O5
Molecular Weight
286.2830
Inchikey
DRDRYGIIYOPBBZ-XBXARRHUSA-N
Inchi
InChI=1S/C16H14O5/c1-21-16-11(5-9-14(19)15(16)20)4-8-13(18)10-2-6-12(17)7-3-10/h2-9,17,19-20H,1H3/b8-4+
Isomeric Smiles
COC1=C(C=CC(=C1O)O)/C=C/C(=O)C2=CC=C(C=C2)O
Cas Id
58749-23-8
Ob Score
76.7570
Mol Logp
2.7081
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.4570
Polar Surface Area
86.9900
Molecular Volume
217.4600
Alogp
2.9590

Names

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

Name
Licochalcone B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Licochalcone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Licochalcone B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Licochalcone B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Licochalcone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Licochalcone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ZHANG GUO GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Inflated Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3-(3,4-DIHYDROXY-2-METHOXYPHENYL)-1-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-(3,4-DIHYDROXY-2-METHOXYPHENYL)-1-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3,4-Dihydroxy-2-methoxy-phenyl)-1-(4-hydroxy-phenyl)-propenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3,4-Dihydroxy-2-methoxy-phenyl)-1-(4-hydroxy-phenyl)-propenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3,4-Dihydroxy-2-methoxy-phenyl)-1-(4-hydroxy-phenyl)propenone
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-PROPEN-1-ONE, 3-(3,4-DIHYDROXY-2-METHOXYPHENYL)-1-(4-HYDROXYPHENYL)-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-PROPEN-1-ONE, 3-(3,4-DIHYDROXY-2-METHOXYPHENYL)-1-(4-HYDROXYPHENYL)-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-dihydroxy-2-methoxy-phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
58749-23-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
58749-23-8
Role
alias
Source
TCMBank
Preferred
No
Name
58749-23-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS095932
Role
alias
Source
TCMBank
Preferred
No
Name
G7383L14F6
Role
alias
Source
itcmdb_public
Preferred
No
Name
G7383L14F6
Role
alias
Source
HERB_v2
Preferred
No
Name
LicochalconeB
Role
alias
Source
HERB_v2
Preferred
No
Name
LicochalconeB
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-G7383L14F6
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-G7383L14F6
Role
alias
Source
HERB_v2
Preferred
No
Name
licochalcone b
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

ZHANG GUO GAN CAOInflated Licorice(2E)-3-(3,4-DIHYDROXY-2-METHOXYPHENYL)-1-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE(E)-3-(3,4-Dihydroxy-2-methoxy-phenyl)-1-(4-hydroxy-phenyl)-propenone(E)-3-(3,4-Dihydroxy-2-methoxy-phenyl)-1-(4-hydroxy-phenyl)propenone(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one2-PROPEN-1-ONE, 3-(3,4-DIHYDROXY-2-METHOXYPHENYL)-1-(4-HYDROXYPHENYL)-, (2E)-3-(3,4-dihydroxy-2-methoxy-phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one58749-23-8AIDS095932G7383L14F6LicochalconeBUNII-G7383L14F6

Cross References

Trusted external identifiers retained for this final record.

Cas
58749-23-8
Herb
HBIN033094
Npass
NPC110419
Tcmid
12761
Tcmsp
MOL004841
Sym Map
SMIT06690
Pub Chem
5318999
Tcmbank
TCMBANKIN041280
Etcm Ingredient
Licochalcone B
Itcmdb Generated
ITX-INGREDIENT-BB78A2D9674A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.33209
Jx
2.2028
Jy
2.29234
Bic
0.67906
Cic
1.06022
Phi
4.61688
Sic
0.75861
Log D
2.857
Sc 0
21
Sc 1
22
Sc 2
30
Type
Blood ingredients,Other ingredients
Alog P
2.959
Chi 0
15.4054
Chi 1
10.0241
Chi 2
8.82051
In Ch I
InChI=1S/C16H14O5/c1-21-16-11(5-9-14(19)15(16)20)4-8-13(18)10-2-6-12(17)7-3-10/h2-9,17,19-20H,1H3/b8-4+
Mol Wt
286.283
Pmi X
99.6271
Cas Id
58749-23-8
Energy
36.22
Sc 3 C
7
Sc 3 P
38
Zagreb
104
37 Flag
37
Chi 3 C
1.42194
Chi 3 P
7.50066
Chi V 0
11.2769
Chi V 1
6.13005
Chi V 2
4.30022
C Count
16
Kappa 1
17.3554
Kappa 2
8.02222
Kappa 3
4.48753
Mol Log P
2.708100000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
78.497
Chi 3 Ch
0
Dipole X
-2.77001
Dipole Y
0.54499
Dipole Z
8e-05
Iac Mean
1.44606
In Ch Ikey
DRDRYGIIYOPBBZ-XBXARRHUSA-N
Is Chiral
0
Ob Score
76.75776.7573548576.757355
Suppress
0
Admet Bbb
-0.643
Chi V 3 C
0.47161
Chi V 3 P
2.91085
Es Sum D O
11.959
Es Sum T N
0
E Adj Equ
261.678
E Adj Mag
354.413
Hba Count
2
Hbd Count
3
Iac Total
50.6123
Jurs Rasa
0.63023
Jurs Rncg
0.17958
Jurs Rncs
9.35145
Jurs Rpcg
0.27258
Jurs Rpcs
1.97512
Jurs Rpsa
0.36976
Jurs Sasa
474.059
Jurs Tasa
298.768
Jurs Tpsa
175.291
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
83.6132
Shadow Xz
43.5964
Shadow Yz
23.6961
Shadow Nu
4.54756
Tcm Name2
ZHANG GUO GAN CAO
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2007_3d_all/12767.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.8231
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
28.235
Es Sum Ss O
5.005
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.086
Kappa 2 Am
6.42679
Kappa 3 Am
3.41885
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.694
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.377
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.799
Es Sum Dss C
-0.26
Es Sum S Ch3
1.354
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-265.38
Jurs Dpsa 3
74.6087
Jurs Fnsa 1
0.7799
Jurs Fnsa 2
-1.56745
Jurs Fnsa 3
-0.14252
Jurs Fpsa 1
0.22009
Jurs Fpsa 2
0.14967
Jurs Fpsa 3
0.01486
Jurs Pnsa 1
369.72
Jurs Pnsa 2
-743.06
Jurs Pnsa 3
-67.5615
Jurs Ppsa 1
104.339
Jurs Ppsa 3
7.04719
Jurs Wnsa 1
175.269
Jurs Wnsa 2
-352.254
Jurs Wnsa 3
-32.0281
Jurs Wpsa 1
49.463
Jurs Wpsa 3
3.34078
Num Pi Bonds
0
Tcm Name En
Inflated Licorice
Admet Psa 2 D
88.677
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
2.959
Admet Ext Ppb
-1.42321
Drug Likeness
0.457
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
21
Rad Of Gyration
3.5499
Shadow Xyfrac
0.61917
Shadow Xzfrac
0.82905
Shadow Yzfrac
0.79797
Strain Energy
32.72
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
286.084
Molecular Sasa
479.834
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.464
Shadow Ylength
8.73256
Shadow Zlength
3.4005
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1O)O)/C=C/C(=O)C2=CC=C(C=C2)O
Molecular Savol
427.508
Molecule Weight
286.3
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.47735
Admet Solubility
-2.976
Canonical Smiles
COC1=C(C=CC(=C1O)O)C=CC(=O)C2=CC=C(C=C2)O
Herb Alias Names
58749-23-8LicochalconeB(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-oneUNII-G7383L14F6G7383L14F6(E)-3-(3,4-Dihydroxy-2-methoxy-phenyl)-1-(4-hydroxy-phenyl)-propenone(E)-3-(3,4-Dihydroxy-2-methoxy-phenyl)-1-(4-hydroxy-phenyl)propenone(2E)-3-(3,4-DIHYDROXY-2-METHOXYPHENYL)-1-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE2-PROPEN-1-ONE, 3-(3,4-DIHYDROXY-2-METHOXYPHENYL)-1-(4-HYDROXYPHENYL)-, (2E)-
Minimized Energy
3.5
Molecular Weight
286.080
Molecular Volume
217.46
Molecular Weight
286.279
Molecule Formula
C16H14O5
Num Macro Chains
0
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.205
Admet Ext Hepatotoxic
-2.91898
Admet Unknown Alog P98
0
Molecular Surface Area
289.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.325
Admet Ext Ppb Applicability#Md
11.1878
Fda Maximum Daily Dose (Fdamdd)
0.169
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8844
Admet Ext Ppb Applicability#Mdpvalue
0.390509
Molecular Fractional Polar Surface Area
0.3
Admet Ext Hepatotoxic Applicability#Md
9.50967
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003777
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.227899
Quantitative Estimate Of Drug Likeness（Qed）
0.457