ITCMDBv1
IngredientID 2394

3-deoxysappanchalcone

C16H14O4

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: 12Ingredient: 1Target: 15Links: 27
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2394
Core Entity Id
5848
Source Entity Count
1
Preferred Name
3-deoxysappanchalcone
Name En
Pubchem Id
25201046
Smiles Canonical
COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)cc1
Molecular Formula
C16H14O4
Molecular Weight
270.2840
Inchikey
PACBGANPVNHGNP-RUDMXATFSA-N
Inchi
InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+
Isomeric Smiles
COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC=C(C=C2)O
Cas Id
51828-10-5
Ob Score
75.8560
Mol Logp
3.0025
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
0.6620
Polar Surface Area
57.5300
Molecular Volume
182.4700
Alogp
3.2010

Names

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

Name
3-Deoxysappanchalcone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2'-O-Methylisoliquiritigenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2'-O-methylisoliquiritigenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2'-O-methylisoliquiritigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2'-o-methylisoliquiritigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2'-o-methylisoliquiritigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-Deoxysappanchalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Deoxysappanchalcone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-deoxysappanchalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-deoxysappanchalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
知母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苏木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
降真香(降香);降真香;苏木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG ZHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Anemarrhena asphodeloides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Odorate Rosewood;SU MU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SU MU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
112408-67-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
112408-67-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-Methoxyisoliquiritigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-Methoxyisoliquiritigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'-O-Methylisoliquiritigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-O-Methylisoliquiritigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'-o-methyl isoliquiritigenin
Role
alias
Source
TCMBank
Preferred
No
Name
3-Deoxysappanchalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Deoxysappanchalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4'-dihydroxy-2'-methoxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4'-dihydroxy-2'-methoxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
51828-10-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
51828-10-5
Role
alias
Source
HERB_v2
Preferred
No
Name
C15531
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:519567
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:519567
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL253777
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL253777
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoliquiritigenin 2'-methy ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoliquiritigenin 2'-methy ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoliquiritigenin 2'-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
LHE9JFQ1U8
Role
alias
Source
HERB_v2
Preferred
No
Name
LHE9JFQ1U8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2'-O-Methylisoliquiritigenin知母苏木降真香(降香);降真香;苏木JIANG ZHEN XIANGAnemarrhena asphodeloidesOdorate Rosewood;SU MUSU MU(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one112408-67-02'-Methoxyisoliquiritigenin2'-o-methyl isoliquiritigenin4,4'-dihydroxy-2'-methoxychalcone51828-10-5C15531CHEBI:519567CHEMBL253777Isoliquiritigenin 2'-methy etherIsoliquiritigenin 2'-methyl etherLHE9JFQ1U82.清热药(64-64)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinalheat-clearing medicinal1.清热泻火药(13-13)3.活血疗伤药(9-9)blood-activating trauma-curing medicinalheat-clearing and fire-purging medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
51828-10-5
Herb
HBIN006254HBIN008435
Npass
NPC257756
Tcmid
145243004041755
Tcmsp
MOL002955
Sym Map
SMIT05104SMIT16651SMIT21113
Pub Chem
252010465319688
Tcmbank
TCMBANKIN017432TCMBANKIN048833TCMBANKIN052667
Etcm Ingredient
2'-O-methylisoliquiritigenin
Itcmdb Generated
ITX-INGREDIENT-19EBBBD21C54ITX-INGREDIENT-2671EE23D48CITX-INGREDIENT-2BF2743DDAECITX-INGREDIENT-C5DD882275EE

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.974933.24643
Jx
2.102052.1577
Jy
2.151032.23395
Bic
0.625650.66826
Cic
1.075481.19498
Phi
3.670934.4225
Sic
0.713420.75115
Log D
3.1133.118
Sc 0
1820
Sc 1
1921
Sc 2
2528
Type
Other ingredients
Alog P
3.2013.218
Chi 0
12.957814.5352
Chi 1
8.647869.59655
Chi 2
7.712388.43093
In Ch I
InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+
Mol Wt
270.284
Pmi X
74.26784.214288.6961
Cas Id
51828-10-5
Energy
26.8827.5229.74
Sc 3 C
56
Sc 3 P
2934
Smiles
c1(O[H])c([H])c(OC([H])([H])[H])c(C(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c([H])c2[H])c([H])c1[H]c1(O[H])c([H])c([H])c(C(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c([H])c2[H])c(OC([H])([H])[H])c1[H]c1(O[H])c([H])c([H])c(C(\C([H])=C([H])\c2c([H])c(O[H])c([H])c([H])c2[H])=O)c([H])c1[H]
Zagreb
8898
37 Flag
37
Chi 3 C
1.183841.31992
Chi 3 P
5.94056.72438
Chi V 0
10.90719.57617
Chi V 1
5.454755.98379
Chi V 2
3.839444.1737
C Count
1516
Kappa 1
14.4116.3719
Kappa 2
6.96327.85204
Kappa 3
4.565994.7647
Mol Log P
3.002500000000002
N Count
0
O Count
34
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
70.3476.803
Chi 3 Ch
0
Dipole X
-0.098812.766232.81321
Dipole Y
-2.23613-2.98628-3.51966
Dipole Z
-3e-050.000320.00061
Iac Mean
1.360961.40208
In Ch Ikey
PACBGANPVNHGNP-RUDMXATFSA-N
Is Chiral
0
Ob Score
75.85675.8560108375.856011
Suppress
0
Tcm Name
知母苏木降真香(降香);降真香;苏木
Admet Bbb
-0.092-0.238
Chi V 3 C
0.387550.43531
Chi V 3 P
2.449192.77081
Es Sum D O
11.78312.078
Es Sum T N
0
E Adj Equ
209.491242.157
E Adj Mag
282.193325.212
Hba Count
12
Hbd Count
2
Iac Total
40.828947.6708
Jurs Rasa
0.672390.67770.68921
Jurs Rncg
0.212970.2526
Jurs Rncs
11.318311.363913.262
Jurs Rpcg
0.36430.52878
Jurs Rpcs
2.727692.815683.95918
Jurs Rpsa
0.310780.322290.3276
Jurs Sasa
434.993460.101468.183
Jurs Tasa
292.488311.81322.679
Jurs Tpsa
142.504145.504148.29
Num Atoms
1820
Num Bonds
1921
Num Rings
2
Shadow Xy
72.041179.627880.0263
Shadow Xz
40.460843.229843.5955
Shadow Yz
21.557421.997523.9458
Shadow Nu
4.214244.505764.5468
Tcm Name2
JIANG ZHEN XIANG
V Adj Equ
168.967193.859
V Adj Mag
199.421226.477
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/知母/structure/2'-O-methylisoliquiritigenin.mol2/TCM_database/2003_3d_all/5724.mol2/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/苏木/structure/3-Deoxysappanchalcone.mol2
Reference
1289
Chi V 3 Ch
0
Dipole Mag
2.238314.102684.47661
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
18.39918.526
Es Sum Ss O
05.067
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.232814.1457
Kappa 2 Am
5.401596.25278
Kappa 3 Am
3.378793.62009
Num Hdonors
2
Num Chains
45
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
10.83312.694
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.5451.717
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.0643.065
Es Sum Dss C
-0.155-0.227
Es Sum S Ch3
01.439
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-269.295-273.996-380.408
Jurs Dpsa 3
62.149664.382864.5783
Jurs Fnsa 1
0.792610.792640.93725
Jurs Fnsa 2
-1.33911-1.34326-1.34331
Jurs Fnsa 3
-0.12464-0.12741-0.13706
Jurs Fpsa 1
0.062740.207350.20738
Jurs Fpsa 2
0.021990.1070.10701
Jurs Fpsa 3
0.005810.012870.01295
Jurs Pnsa 1
364.698371.09407.7
Jurs Pnsa 2
-582.5-618.056-628.889
Jurs Pnsa 3
-58.3528-58.6179-59.6195
Jurs Ppsa 1
27.292595.402997.0935
Jurs Ppsa 3
2.530175.96046.02997
Jurs Wnsa 1
167.798173.738177.347
Jurs Wnsa 2
-253.383-284.368-294.436
Jurs Wnsa 3
-25.934-26.9701-27.3198
Jurs Wpsa 1
11.87243.894945.4576
Jurs Wpsa 3
1.10062.742382.82313
Num Pi Bonds
0
Tcm Name En
Anemarrhena asphodeloidesOdorate Rosewood;SU MUSU MU
Level1 Name
2.清热药(64-64)8.活血化瘀药(33-33)
Level2 Name
1.清热泻火药(13-13)3.活血疗伤药(9-9)
Admet Psa 2 D
58.93167.861
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
2
Es Count Ss O
01
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
34
Num H Donors
2
Admet Alog P98
3.2013.218
Admet Ext Ppb
-0.1445420.075363
Drug Likeness
0.662
Es Count Aa Ch
78
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
45
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
01
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
4
Num Fragments
1
Num Hydrogens
1214
Num Ring Bonds
12
Organic Count
1820
Rad Of Gyration
3.48513.499573.5489
Shadow Xyfrac
0.583470.606480.64871
Shadow Xzfrac
0.829050.829720.83024
Shadow Yzfrac
0.780420.791320.79382
Strain Energy
29.2330.3131.61
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
240.079270.089
Molecular Sasa
434.013470.199
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.330915.321815.4626
Shadow Ylength
8.011268.288758.8701
Shadow Zlength
3.400473.400583.40074
Level1 Name En
blood-activating and stasis-resolving medicinalheat-clearing medicinal
Level2 Name En
blood-activating trauma-curing medicinalheat-clearing and fire-purging medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC=C(C=C2)O
Molecular Savol
387.557418.375
Molecule Weight
270.3
Num Atom Classes
1618
Num Bridge Bonds
0
Num H Acceptors
34
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.66967-4.24597
Admet Solubility
-3.102-3.277
Canonical Smiles
COC1=C(C=CC(=C1)O)C(=O)C=CC2=CC=C(C=C2)O
Herb Alias Names
3-Deoxysappanchalcone112408-67-04,4'-dihydroxy-2'-methoxychalcone51828-10-52'-MethoxyisoliquiritigeninIsoliquiritigenin 2'-methy etherCHEBI:519567LHE9JFQ1U8CHEMBL253777
Minimized Energy
-1.87-2.35-2.79
Molecular Weight
270.090
Molecular Volume
182.47207.17207.85
Molecular Weight
240.254270.28
Num Macro Chains
0
Molecular Formula
C16H14O4
Molecular Formula
C15H12O3C16H14O4
Molecular Formula
C16H14O4
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
1820
Num Explicit Bonds
1921
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
34
Molecular Polar Sasa
114.494120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
34
Num Meso Stereo Atoms
0
Molecular Solubility
-3.687-3.773
Admet Ext Hepatotoxic
-3.98281-4.82601
Admet Unknown Alog P98
0
Molecular Surface Area
242.8278.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
34
Molecular Polar Surface Area
57.5366.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.2560.263
Admet Ext Ppb Applicability#Md
10.930811.3812
Fda Maximum Daily Dose (Fdamdd)
0.780
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
11.86829.35376
Admet Ext Ppb Applicability#Mdpvalue
0.2988310.52293
Molecular Fractional Polar Surface Area
0.2360.239
Admet Ext Hepatotoxic Applicability#Md
9.160519.4044
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0039090.270413
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.269040.377868
Quantitative Estimate Of Drug Likeness（Qed）
0.662