Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Meta-analysis: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14141
- Core Entity Id
- 18887
- Source Entity Count
- 1
- Preferred Name
- Chalkone
- Name En
- Pubchem Id
- 637760
- Smiles Canonical
- C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2
- Molecular Formula
- C15H12O
- Molecular Weight
- 208.2600
- Inchikey
- DQFBYFPFKXHELB-VAWYXSNFSA-N
- Inchi
- InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
- Isomeric Smiles
- C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2
- Cas Id
- 614-47-1
- Ob Score
- 61.7519
- Mol Logp
- 3.5827
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5560
- Polar Surface Area
- 17.0700
- Molecular Volume
- 162.5800
- Alogp
- 3.7010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chalkone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chalkone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chalkone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(E)-Chalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Chalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Benzalacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Benzalacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
614-47-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
614-47-1
Role
alias
Source
HERB_v2
Preferred
No
Name
94-41-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
94-41-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzalacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzalacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylideneacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylideneacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Chalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenyl styryl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenyl styryl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Chalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Chalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-chalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
血竭
Role
TCM_name
Source
TCMBank
Preferred
No
Name
dragon's blood
Role
TCM_name_en
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
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
chalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
查尔酮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
(2E)-1,3-diphenylprop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1,3-Diphenyl-2-propen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1,3-di(phenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-Benzylideneacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Phenylacrylophenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Diphenyl-1-propen-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Diphenyl-2-propen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Diphenyl-2-propenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Diphenylpropenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-di(phenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-Benzoyl-1-phenylethene
Role
alias
Source
TCMBank
Preferred
No
Name
1-Benzoyl-2-phenylethene
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenyl-2-benzoylethylene
Role
alias
Source
TCMBank
Preferred
No
Name
11970_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
136123_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-Benzylideneacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-one, 1,3-diphenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-one, 1,3-diphenyl-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenylacrylophenone
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00946
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS038601
Role
alias
Source
TCMBank
Preferred
No
Name
Acrylophenone, 3-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylidene acetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylidenecetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
C01484
Role
alias
Source
TCMBank
Preferred
No
Name
C15589
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2213
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3778
Role
alias
Source
TCMBank
Preferred
No
Name
CHALCONE (TRANS) BENZALACETOPHENONE
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamophenone
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-330-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 210-383-8
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000069600
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_001320
Role
alias
Source
TCMBank
Preferred
No
Name
NSC167107
Role
alias
Source
TCMBank
Preferred
No
Name
NSC26612
Role
alias
Source
TCMBank
Preferred
No
Name
NSC4523
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl (E)-2-phenylethenyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl 2-phenylvinyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl trans-styryl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000059029
Role
alias
Source
TCMBank
Preferred
No
Name
ST5164547
Role
alias
Source
TCMBank
Preferred
No
Name
Styryl phenyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: RV1U1R
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01570604
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Benzylideneacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Benzoylstyrene
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Benzalacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Benzylideneacetophenone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-Chalcone2-Benzalacetophenone614-47-194-41-7BenzalacetophenoneBenzylideneacetophenoneChalconePhenyl styryl ketonetrans-Chalcone血竭dragon's blood8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal查尔酮(2E)-1,3-diphenylprop-2-en-1-one(E)-1,3-Diphenyl-2-propen-1-one(E)-1,3-di(phenyl)prop-2-en-1-one(E)-Benzylideneacetophenone.beta.-Phenylacrylophenone1,3-Diphenyl-1-propen-3-one1,3-Diphenyl-2-propen-1-one1,3-Diphenyl-2-propenone1,3-Diphenylpropenone1,3-di(phenyl)prop-2-en-1-one1-Benzoyl-1-phenylethene1-Benzoyl-2-phenylethene1-Phenyl-2-benzoylethylene11970_FLUKA136123_ALDRICH2-Benzylideneacetophenone2-Propen-1-one, 1,3-diphenyl-2-Propen-1-one, 1,3-diphenyl-, (E)-3-PhenylacrylophenoneAI3-00946AIDS038601Acrylophenone, 3-phenyl-Benzylidene acetophenoneBenzylidenecetophenoneC01484C15589CCRIS 2213CCRIS 3778CHALCONE (TRANS) BENZALACETOPHENONECinnamophenoneEINECS 202-330-2EINECS 210-383-8InChI=1/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12MLS000069600NCI60_001320NSC167107NSC26612NSC4523Phenyl (E)-2-phenylethenyl ketonePhenyl 2-phenylvinyl ketonePhenyl trans-styryl ketoneSMR000059029ST5164547Styryl phenyl ketoneWLN: RV1U1RZINC01570604alpha-Benzylideneacetophenonebeta-Benzoylstyrenetrans-Benzalacetophenonetrans-Benzylideneacetophenone
Cross References
Trusted external identifiers retained for this final record.
Cas
614-47-1
Hit
C1226
Herb
HBIN020199HBIN020190
Npass
NPC71664
Tcmsp
MOL002978
Sym Map
SMIT05124
Tcm Id
1191113958139591396014350147221903919040
Pub Chem
637760
Tcmbank
TCMBANKIN057801TCMBANKIN058305
Etcm Ingredient
Chalcone
Itcmdb Generated
ITX-INGREDIENT-919A7588C28AITX-INGREDIENT-43C891A2CAB9
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.40563
Jx
2.09969
Jy
2.12301
Bic
0.51802
Cic
1.59436
Phi
3.29154
Sic
0.6014
Log D
3.701
Sc 0
16
Sc 1
17
Sc 2
21
Type
Other ingredients
Alog P
3.701
Chi 0
11.2173
Chi 1
7.86017
Chi 2
6.45675
In Ch I
InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
Mol Wt
208.26
Pmi X
44.6351
Cas Id
614-47-1
Energy
25.96
Sc 3 C
3
Sc 3 P
25
Smiles
C([H])(=C([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
8.83645
Chi V 1
5.18617
Chi V 2
3.47429
C Count
15
Kappa 1
12.4567
Kappa 2
6.66666
Kappa 3
4.07679
Mol Log P
3.582700000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
66.952
Chi 3 Ch
0
Dipole X
0.87176
Dipole Y
-1.85553
Dipole Z
-0.00037
Iac Mean
1.17796
In Ch Ikey
DQFBYFPFKXHELB-VAWYXSNFSA-N
Is Chiral
0
Ob Score
61.7518538461.752
Suppress
0
Tcm Name
血竭
Admet Bbb
0.716
Chi V 3 C
0.23848
Chi V 3 P
2.28503
Es Sum D O
11.731
Es Sum T N
0
E Adj Equ
172.829
E Adj Mag
226.477
Hba Count
1
Hbd Count
0
Iac Total
32.983
Jurs Rasa
0.9088
Jurs Rncg
0.30063
Jurs Rncs
11.0164
Jurs Rpcg
0.8946
Jurs Rpcs
6.4821
Jurs Rpsa
0.09119
Jurs Sasa
401.832
Jurs Tasa
365.188
Jurs Tpsa
36.644
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
64.9766
Shadow Xz
37.4801
Shadow Yz
19.46
Shadow Nu
3.90972
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/trans-chalcone.mol2; /TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/血竭/structure/Chalcone.mol2
Chi V 3 Ch
0
Dipole Mag
2.0501
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
10.3706
Kappa 2 Am
5.07828
Kappa 3 Am
2.91805
Num Hdonors
0
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
19.054
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.751
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.43
Es Sum Dss C
0.031
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
-376.713
Jurs Dpsa 3
32.0048
Jurs Fnsa 1
0.96874
Jurs Fnsa 2
-0.9321
Jurs Fnsa 3
-0.07602
Jurs Fpsa 1
0.03125
Jurs Fpsa 2
0.00647
Jurs Fpsa 3
0.00363
Jurs Pnsa 1
389.272
Jurs Pnsa 2
-374.544
Jurs Pnsa 3
-30.5457
Jurs Ppsa 1
12.5594
Jurs Ppsa 3
1.45913
Jurs Wnsa 1
156.422
Jurs Wnsa 2
-150.504
Jurs Wnsa 3
-12.2742
Jurs Wpsa 1
5.04674
Jurs Wpsa 3
0.58632
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
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
1
Num H Donors
0
Admet Alog P98
3.702
Admet Ext Ppb
4.06697
Drug Likeness
0.556
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
2
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 Hacceptors
1
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
12
Organic Count
16
Rad Of Gyration
3.33412
Shadow Xyfrac
0.6668
Shadow Xzfrac
0.82918
Shadow Yzfrac
0.78078
Strain Energy
28.17
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
208.089
Molecular Sasa
414.743
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2937
Shadow Ylength
7.33015
Shadow Zlength
3.40017
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
0
Isomeric Smiles
C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2
Molecular Savol
369.292
Molecule Weight
208.27
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.44382
Admet Solubility
-4.317
Canonical Smiles
C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2
Herb Alias Names
Chalconetrans-Chalcone(E)-Chalcone614-47-194-41-7BenzalacetophenoneBenzylideneacetophenonePhenyl styryl ketone2-Benzalacetophenone
Minimized Energy
-2.21
Molecular Weight
208.090
Molecular Volume
162.58
Molecular Weight
208.255
Num Macro Chains
0
Molecular Formula
C15H12O
Molecular Formula
C15H12O
Molecular Formula
C15H12O
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.571
Admet Ext Hepatotoxic
-5.7021
Admet Unknown Alog P98
0
Molecular Surface Area
220.14
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
0
Molecular Fractional Polar Sasa
0.104
Admet Ext Ppb Applicability#Md
10.6717
Fda Maximum Daily Dose (Fdamdd)
0.045
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4724
Admet Ext Ppb Applicability#Mdpvalue
0.655451
Molecular Fractional Polar Surface Area
0.077
Admet Ext Hepatotoxic Applicability#Md
7.99842
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.056034
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.88663
Quantitative Estimate Of Drug Likeness（Qed）
0.556