Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40735
- Core Entity Id
- 83746
- Source Entity Count
- 1
- Preferred Name
- Dihydrochalcone
- Name En
- Pubchem Id
- 64802
- Smiles Canonical
- O=C(CCc1ccccc1)c1ccccc1
- Molecular Formula
- C15H14O
- Molecular Weight
- 210.2710
- Inchikey
- QGGZBXOADPVUPN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.7250
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 17.0700
- Molecular Volume
- 170.1200
- Alogp
- 3.7250
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydrochalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dihydrochalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN002159
Etcm Ingredient
dihydrochalcone
Itcmdb Generated
ITX-INGREDIENT-31083AB5EA90ITX-INGREDIENT-99E5CBC6C711
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.40563
Jx
1.92989
Jy
1.95129
Bic
0.52468
Cic
1.59436
Phi
3.49504
Sic
0.6014
Log D
3.725
Sc 0
16
Sc 1
17
Sc 2
21
Alog P
3.725
Chi 0
11.2173
Chi 1
7.86017
Chi 2
6.45675
Pmi X
43.6424
Energy
25.98
Sc 3 C
3
Sc 3 P
25
Smiles
C([H])([H])(C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C(c2c([H])c([H])c([H])c([H])c2[H])=O
Zagreb
76
37 Flag
37
Chi 3 C
0.60649
Chi 3 P
5.20956
Chi V 0
9.09596
Chi V 1
5.48259
Chi V 2
3.7748
C Count
15
Kappa 1
12.4567
Kappa 2
6.66666
Kappa 3
4.07679
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
65.783
Chi 3 Ch
0
Dipole X
0.66723
Dipole Y
-1.66811
Dipole Z
-0.0003
Iac Mean
1.17667
Is Chiral
0
Tcm Name
血竭
Admet Bbb
0.723
Chi V 3 C
0.27335
Chi V 3 P
2.57932
Es Sum D O
11.817
Es Sum T N
0
E Adj Equ
172.829
E Adj Mag
226.477
Hba Count
1
Hbd Count
0
Iac Total
35.3004
Jurs Rasa
0.91208
Jurs Rncg
0.3081
Jurs Rncs
10.9602
Jurs Rpcg
0.83414
Jurs Rpcs
6.24548
Jurs Rpsa
0.08791
Jurs Sasa
404.625
Jurs Tasa
369.052
Jurs Tpsa
35.5725
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
65.364
Shadow Xz
37.9648
Shadow Yz
19.044
Shadow Nu
3.92861
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/血竭/structure/Dihydrochalcone.mol2
Chi V 3 Ch
0
Dipole Mag
1.7966
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.6219
Kappa 2 Am
5.26465
Kappa 3 Am
3.05072
Num Chains
2
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
19.559
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.018
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.212
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-352.455
Jurs Dpsa 3
31.5289
Jurs Fnsa 1
0.93553
Jurs Fnsa 2
-0.89316
Jurs Fnsa 3
-0.0742
Jurs Fpsa 1
0.06446
Jurs Fpsa 2
0.01257
Jurs Fpsa 3
0.00372
Jurs Pnsa 1
378.54
Jurs Pnsa 2
-361.391
Jurs Pnsa 3
-30.021
Jurs Ppsa 1
26.0848
Jurs Ppsa 3
1.50798
Jurs Wnsa 1
153.166
Jurs Wnsa 2
-146.228
Jurs Wnsa 3
-12.1472
Jurs Wpsa 1
10.5546
Jurs Wpsa 3
0.61016
Num Pi Bonds
0
Tcm Name En
dragon's blood
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
17.3
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.391
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
1
Num H Donors
0
Admet Alog P98
3.725
Admet Ext Ppb
7.59766
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
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 Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
16
Rad Of Gyration
3.29182
Shadow Xyfrac
0.67688
Shadow Xzfrac
0.83582
Shadow Yzfrac
0.77477
Strain Energy
28.28
Es Count Ss Ch2
2
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
210.104
Molecular Sasa
421.203
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3584
Shadow Ylength
7.22885
Shadow Zlength
3.40027
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
0
Molecular Savol
371.579
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
1.96219
Admet Solubility
-4.242
Minimized Energy
-2.3
Molecular Weight
210.100
Molecular Volume
170.12
Molecular Weight
210.271
Num Macro Chains
0
Molecular Formula
C15H14O
Molecular Formula
C15H14O
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.388
Admet Ext Hepatotoxic
-5.28018
Admet Unknown Alog P98
0
Molecular Surface Area
224.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.103
Admet Ext Ppb Applicability#Md
8.19192
Fda Maximum Daily Dose (Fdamdd)
0.077
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.32159
Admet Ext Ppb Applicability#Mdpvalue
0.999956
Molecular Fractional Polar Surface Area
0.075
Admet Ext Hepatotoxic Applicability#Md
8.61239
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.280394
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.652174
Quantitative Estimate Of Drug Likeness（Qed）
0.706