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Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5499
- Core Entity Id
- 9304
- Source Entity Count
- 1
- Preferred Name
- 4,2',5'-trihydroxy-4'-methoxychalcone
- Name En
- Pubchem Id
- 91586951
- Smiles Canonical
- COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1O
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2830
- Inchikey
- HKQPOSPMZXAUSA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O5/c1-21-16-9-14(19)12(8-15(16)20)13(18)7-4-10-2-5-11(17)6-3-10/h2-9,17,19-20H,1H3
- Isomeric Smiles
- COC1=C(C=C(C(=C1)O)C(=O)C=CC2=CC=C(C=C2)O)O
- Cas Id
- Ob Score
- 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
- 215.0600
- Alogp
- 2.9590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,2',5'-Trihydroxy-4'-Methoxychalcone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,2',5'-trihydroxy-4'-methoxychalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,2',5'-trihydroxy-4'-methoxychalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,2,5-trihydroxy-4-methoxychalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,2,5-trihydroxy-4-methoxychalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
降香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dalbergia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.化瘀止血药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
stasis-resolving hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4,2,5-trihydroxy-4-methoxychalcone降香Dalbergia7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009859
Tcmid
42067
Sym Map
SMIT21427
Pub Chem
91586951
Tcmbank
TCMBANKIN010106TCMBANKIN013844
Etcm Ingredient
4,2,5-trihydroxy-4-methoxychalcone
Itcmdb Generated
ITX-INGREDIENT-5FAAC85863C9ITX-INGREDIENT-752E1CAE1C30ITX-INGREDIENT-90A06F0B612F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49922
Jx
2.17415
Jy
2.26243
Bic
0.71312
Cic
0.89309
Phi
4.61688
Sic
0.79666
Log D
2.949
Sc 0
21
Sc 1
22
Sc 2
30
Type
Other ingredients
Alog P
2.959
Chi 0
15.4054
Chi 1
10.0072
Chi 2
8.93868
In Ch I
InChI=1S/C16H14O5/c1-21-16-9-14(19)12(8-15(16)20)13(18)7-4-10-2-5-11(17)6-3-10/h2-9,17,19-20H,1H3
Mol Wt
286.283
Pmi X
85.0222
Energy
30.73
Sc 3 C
7
Sc 3 P
37
Smiles
c1(OC([H])([H])[H])c(O[H])c([H])c(C(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c([H])c2[H])c(O[H])c1[H]
Zagreb
104
37 Flag
37
Chi 3 C
1.50265
Chi 3 P
7.27508
Chi V 0
11.2769
Chi V 1
6.12406
Chi V 2
4.33032
C Count
16
Kappa 1
17.3554
Kappa 2
8.02222
Kappa 3
4.73338
Mol Log P
2.708100000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
78.497
Chi 3 Ch
0
Dipole X
4.56821
Dipole Y
-3.34342
Dipole Z
-9e-05
Iac Mean
1.44606
In Ch Ikey
HKQPOSPMZXAUSA-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
降香
Admet Bbb
-0.643
Chi V 3 C
0.48987
Chi V 3 P
2.88289
Es Sum D O
12.009
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
0.60745
Jurs Rncg
0.18157
Jurs Rncs
9.64946
Jurs Rpcg
0.28807
Jurs Rpcs
2.22646
Jurs Rpsa
0.39254
Jurs Sasa
477.123
Jurs Tasa
289.831
Jurs Tpsa
187.291
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
83.355
Shadow Xz
44.2928
Shadow Yz
22.5542
Shadow Nu
4.59266
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/降香/3D/4,2,5-trihydroxy-4-methoxychalcone.mol2
Chi V 3 Ch
0
Dipole Mag
5.66101
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
28.576
Es Sum Ss O
4.838
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.086
Kappa 2 Am
6.42679
Kappa 3 Am
3.6188
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
8.616
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.422
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.815
Es Sum Dss C
-0.46
Es Sum S Ch3
1.347
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-232.698
Jurs Dpsa 3
77.7459
Jurs Fnsa 1
0.74385
Jurs Fnsa 2
-1.47864
Jurs Fnsa 3
-0.14825
Jurs Fpsa 1
0.25614
Jurs Fpsa 2
0.16723
Jurs Fpsa 3
0.0147
Jurs Pnsa 1
354.911
Jurs Pnsa 2
-705.491
Jurs Pnsa 3
-70.7312
Jurs Ppsa 1
122.212
Jurs Ppsa 3
7.01469
Jurs Wnsa 1
169.336
Jurs Wnsa 2
-336.606
Jurs Wnsa 3
-33.7475
Jurs Wpsa 1
58.3103
Jurs Wpsa 3
3.34687
Num Pi Bonds
0
Tcm Name En
Dalbergia
Level1 Name
7.止血药(25-26)
Level2 Name
2.化瘀止血药(5-5)
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
-0.291054
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
3.58959
Shadow Xyfrac
0.63652
Shadow Xzfrac
0.83403
Shadow Yzfrac
0.791
Strain Energy
32.49
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
15.6173
Shadow Ylength
8.38508
Shadow Zlength
3.40048
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C(=C1)O)C(=O)C=CC2=CC=C(C=C2)O)O
Molecular Savol
427.508
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.73062
Admet Solubility
-2.952
Canonical Smiles
COC1=C(C=C(C(=C1)O)C(=O)C=CC2=CC=C(C=C2)O)O
Minimized Energy
-1.76
Molecular Weight
286.080
Molecular Volume
215.06
Molecular Weight
286.279
Num Macro Chains
0
Molecular Formula
C16H14O5
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
-3.22
Admet Ext Hepatotoxic
-4.33966
Admet Unknown Alog P98
0
Molecular Surface Area
289.46
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)
0.829
Admet Ext Hepatotoxic#Prediction
0
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