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: 9Ingredient: 1Target: 13Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37065
- Core Entity Id
- 44401
- Source Entity Count
- 1
- Preferred Name
- (z)-1,3-di(phenyl)prop-2-en-1-one
- Name En
- Pubchem Id
- 5358548
- Smiles Canonical
- C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2
- Molecular Formula
- C15H12O
- Molecular Weight
- 208.2600
- Inchikey
- DQFBYFPFKXHELB-QXMHVHEDSA-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
- 614-46-0
- Ob Score
- 47.2700
- 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
- 163.6100
- Alogp
- 3.7010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(Z)-1,3-Di(Phenyl)Prop-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(Z)-1,3-di(phenyl)prop-2-en-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(Z)-1,3-di(phenyl)prop-2-en-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(z)-1,3-di(phenyl)prop-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(z)-1,3-di(phenyl)prop-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(Z)-1,3-Diphenylpropen-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-1,3-Diphenylpropen-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-1,3-diphenylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-1,3-diphenylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Chalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Chalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
614-46-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
614-46-0
Role
alias
Source
HERB_v2
Preferred
No
Name
614-46-0
Role
alias
Source
TCMBank
Preferred
No
Name
7MZ500TH07
Role
alias
Source
HERB_v2
Preferred
No
Name
7MZ500TH07
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chalcone (Z)-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Chalcone (Z)-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chalcone, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Chalcone, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC263508
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-7MZ500TH07
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7MZ500TH07
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Benzalacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Benzalacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-chalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-chalcone
Role
alias
Source
itcmdb_public
Preferred
No
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
Aliases
Additional names normalized into the restored final schema.
(Z)-1,3-Diphenylpropen-3-one(Z)-1,3-diphenylprop-2-en-1-one(Z)-Chalcone614-46-07MZ500TH07Chalcone (Z)-form [MI]Chalcone, (Z)-NSC263508UNII-7MZ500TH07cis-Benzalacetophenonecis-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
Cross References
Trusted external identifiers retained for this final record.
Cas
614-46-0
Herb
HBIN048717
Npass
NPC85870
Tcmsp
MOL002213
Sym Map
SMIT04504
Pub Chem
5358548
Tcmbank
TCMBANKIN024349TCMBANKIN031026
Etcm Ingredient
(Z)-1,3-di(phenyl)prop-2-en-1-onecis-chalcone
Itcmdb Generated
ITX-INGREDIENT-45E5FE2E0DDFITX-INGREDIENT-2A70A2FD6D94ITX-INGREDIENT-EF2CE0F1160A
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
35.4336
Cas Id
614-46-0
Energy
33.06
Sc 3 C
3
Sc 3 P
25
Smiles
C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2
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
1.53275
Dipole Y
-0.90577
Dipole Z
-0.00044
Iac Mean
1.17796
In Ch Ikey
DQFBYFPFKXHELB-QXMHVHEDSA-N
Is Chiral
0
Ob Score
47.2747.2704786647.270479
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
0.9429
Jurs Rncg
0.30063
Jurs Rncs
6.70003
Jurs Rpcg
0.8946
Jurs Rpcs
6.69817
Jurs Rpsa
0.05709
Jurs Sasa
390.372
Jurs Tasa
368.086
Jurs Tpsa
22.2864
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
64.774
Shadow Xz
37.8268
Shadow Yz
17.357
Shadow Nu
3.92052
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/cis-chalcone.mol2
Chi V 3 Ch
0
Dipole Mag
1.78038
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
-365.254
Jurs Dpsa 3
27.5775
Jurs Fnsa 1
0.96782
Jurs Fnsa 2
-0.93121
Jurs Fnsa 3
-0.06681
Jurs Fpsa 1
0.03217
Jurs Fpsa 2
0.00666
Jurs Fpsa 3
0.00383
Jurs Pnsa 1
377.813
Jurs Pnsa 2
-363.519
Jurs Pnsa 3
-26.0789
Jurs Ppsa 1
12.5594
Jurs Ppsa 3
1.49862
Jurs Wnsa 1
147.488
Jurs Wnsa 2
-141.908
Jurs Wnsa 3
-10.1805
Jurs Wpsa 1
4.90282
Jurs Wpsa 3
0.58502
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
3.09086
Shadow Xyfrac
0.74355
Shadow Xzfrac
0.83416
Shadow Yzfrac
0.78114
Strain Energy
28.22
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
13.3336
Shadow Ylength
6.53342
Shadow Zlength
3.40096
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
cis-chalcone(Z)-ChalconeChalcone, (Z)-cis-Benzalacetophenone614-46-0Chalcone (Z)-form [MI](Z)-1,3-diphenylprop-2-en-1-one(Z)-1,3-Diphenylpropen-3-oneUNII-7MZ500TH077MZ500TH07
Minimized Energy
4.84
Molecular Weight
208.090
Molecular Volume
163.61
Molecular Weight
208.26
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)
0.582
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