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Herb: 2Ingredient: 1Target: 11Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14133
- Core Entity Id
- 18878
- Source Entity Count
- 1
- Preferred Name
- Chalconaringenin
- Name En
- Pubchem Id
- 5280960
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O
- Molecular Formula
- C15H12O5
- Molecular Weight
- 272.2560
- Inchikey
- YQHMWTPYORBCMF-ZZXKWVIFSA-N
- Inchi
- InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4051
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5080
- Polar Surface Area
- 97.9900
- Molecular Volume
- 199.9600
- Alogp
- 2.7340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chalconaringenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chalconaringenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chalconaringenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
chalconaringenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2',4,4',6'-Tetrahydroxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
2',4,4',6'-Tetrahydroxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
25515-46-2
Role
alias
Source
HERB_v2
Preferred
No
Name
25515-46-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
73692-50-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
73692-50-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Chalcononaringenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chalcononaringenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isosalipurpol
Role
alias
Source
HERB_v2
Preferred
No
Name
Isosalipurpol
Role
alias
Source
itcmdb_public
Preferred
No
Name
naringenin chalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
naringenin chalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2',4,4',6'-Tetrahydroxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2',4,4',6'-Tetrahydroxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
水杨枝叶;蜡菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI YANG ZHI YE;Paeonia sp.;Dianthus sp.;Helichrysum sp. (Asteraceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bitter WiIIow Branch and Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one2',4,4',6'-Tetrahydroxychalcone25515-46-273692-50-9ChalcononaringeninIsosalipurpolnaringenin chalconetrans-2',4,4',6'-Tetrahydroxychalcone水杨枝叶;蜡菊SHUI YANG ZHI YE;Paeonia sp.;Dianthus sp.;Helichrysum sp. (Asteraceae)Bitter WiIIow Branch and Leaf
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020189
Npass
NPC73532
Tcmid
3454
Pub Chem
5280960
Tcmbank
TCMBANKIN007975TCMBANKIN055394
Etcm Ingredient
Chalconaringenin
Itcmdb Generated
ITX-INGREDIENT-E166749ADE75ITX-INGREDIENT-360F2E13D3B2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.2047
Jy
2.28446
Bic
0.64263
Cic
1.19999
Phi
4.06815
Sic
0.72234
Log D
2.085
Sc 0
20
Sc 1
21
Sc 2
29
Alog P
2.734
Chi 0
14.6983
Chi 1
9.46923
Chi 2
8.78902
In Ch I
InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+
Mol Wt
272.256
Pmi X
83.7225
Energy
30.65
Sc 3 C
7
Sc 3 P
35
Smiles
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O
Zagreb
100
Chi 3 C
1.59969
Chi 3 P
6.68518
Chi V 0
10.3159
Chi V 1
5.7353
Chi V 2
4.14813
Kappa 1
16.3719
Kappa 2
7.31985
Kappa 3
4.49632
Mol Log P
2.405100000000001
Sc 3 Ch
0
Alog P Mr
73.728
Chi 3 Ch
0
Dipole X
3.0373
Dipole Y
-3.19084
Dipole Z
0.00037
Iac Mean
1.46148
In Ch Ikey
YQHMWTPYORBCMF-ZZXKWVIFSA-N
Is Chiral
0
Tcm Name
水杨枝叶;蜡菊
Admet Bbb
-0.9
Chi V 3 C
0.49582
Chi V 3 P
2.64813
Es Sum D O
11.9
Es Sum T N
0
E Adj Equ
247.661
E Adj Mag
339.763
Hba Count
1
Hbd Count
4
Iac Total
46.7674
Jurs Rasa
0.54249
Jurs Rncg
0.18137
Jurs Rncs
9.63925
Jurs Rpcg
0.31997
Jurs Rpcs
2.47306
Jurs Rpsa
0.4575
Jurs Sasa
449.662
Jurs Tasa
243.941
Jurs Tpsa
205.721
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
77.7712
Shadow Xz
43.5695
Shadow Yz
19.6026
Shadow Nu
4.5458
Tcm Name2
SHUI YANG ZHI YE;Paeonia sp.;Dianthus sp.;Helichrysum sp. (Asteraceae)
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/1316.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.40529
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
37.427
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.1066
Kappa 2 Am
5.76773
Kappa 3 Am
3.38405
Num Hdonors
4
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
8.104
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.821
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.658
Es Sum Dss C
-0.604
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
-364.162
Jurs Dpsa 3
82.2507
Jurs Fnsa 1
0.90492
Jurs Fnsa 2
-1.80073
Jurs Fnsa 3
-0.17335
Jurs Fpsa 1
0.09507
Jurs Fpsa 2
0.05664
Jurs Fpsa 3
0.00957
Jurs Pnsa 1
406.912
Jurs Pnsa 2
-809.716
Jurs Pnsa 3
-77.9448
Jurs Ppsa 1
42.7501
Jurs Ppsa 3
4.3059
Jurs Wnsa 1
182.973
Jurs Wnsa 2
-364.099
Jurs Wnsa 3
-35.0488
Jurs Wpsa 1
19.2231
Jurs Wpsa 3
1.9362
Num Pi Bonds
0
Tcm Name En
Bitter WiIIow Branch and Leaf
Admet Psa 2 D
100.562
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
4
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
5
Num H Donors
4
Admet Alog P98
2.733
Admet Ext Ppb
-2.09417
Drug Likeness
0.508
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
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
3.56467
Shadow Xyfrac
0.67881
Shadow Xzfrac
0.82905
Shadow Yzfrac
0.77777
Strain Energy
31.85
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
272.068
Molecular Sasa
453.284
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4562
Shadow Ylength
7.4125
Shadow Zlength
3.40011
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O
Molecular Savol
405.822
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.06467
Admet Solubility
-2.534
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O
Herb Alias Names
naringenin chalcone73692-50-9Isosalipurpol2',4,4',6'-Tetrahydroxychalcone25515-46-2Chalcononaringenin(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one(2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-onetrans-2',4,4',6'-Tetrahydroxychalcone
Minimized Energy
-1.2
Molecular Weight
272.070
Molecular Volume
199.96
Molecular Weight
272.25 g/mol
Num Macro Chains
0
Molecular Formula
C15H12O5
Molecular Formula
C15H12O5
Molecular Formula
C15H12O5
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
185.497
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.671
Admet Ext Hepatotoxic
-2.88125
Admet Unknown Alog P98
0
Molecular Surface Area
265.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
97.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.409
Admet Ext Ppb Applicability#Md
11.299
Fda Maximum Daily Dose (Fdamdd)
0.629
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.22594
Admet Ext Ppb Applicability#Mdpvalue
0.336553
Molecular Fractional Polar Surface Area
0.369
Admet Ext Hepatotoxic Applicability#Md
8.58412
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.693035
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.665714
Quantitative Estimate Of Drug Likeness（Qed）
0.508