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Herb: 3Ingredient: 1Target: 10Links: 17
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1244
- Core Entity Id
- 4576
- Source Entity Count
- 1
- Preferred Name
- 2',6'-dihydroxy-4'-methoxychalcone
- Name En
- Pubchem Id
- 5316793
- Smiles Canonical
- COC1=CC(=C(C(=C1)O)C(=O)C=CC2=CC=CC=C2)O
- Molecular Formula
- C16H14O4
- Molecular Weight
- 270.2840
- Inchikey
- CUGDOWNTXKLQMD-BQYQJAHWSA-N
- Inchi
- InChI=1S/C16H14O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+
- Isomeric Smiles
- COC1=CC(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0025
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6620
- Polar Surface Area
- 66.7600
- Molecular Volume
- 208.2000
- Alogp
- 3.2010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2',6'-Dihydroxy-4'-methoxychalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2',6'-dihydroxy-4'-methoxychalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2',6'-dihydroxy-4'-methoxychalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2',6'-dihydroxy-4'-methoxychalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
18956-15-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
18956-15-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propen-1-one, 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenyl-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propen-1-one, 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenyl-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
77129-49-8
Role
alias
Source
HERB_v2
Preferred
No
Name
77129-49-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL317221
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL317221
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chalcone, 2',6'-dihydroxy-4'-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Chalcone, 2',6'-dihydroxy-4'-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 278-629-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 278-629-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pinostrobin chalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinostrobin chalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
枕材; 柘藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHEN CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pungent Litse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one18956-15-52-Propen-1-one, 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenyl-, (2E)-77129-49-8CHEMBL317221Chalcone, 2',6'-dihydroxy-4'-methoxy-EINECS 278-629-7Pinostrobin chalcone枕材; 柘藤ZHEN CAIPungent Litse
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004884
Npass
NPC212631
Tcmid
5967
Pub Chem
5316793
Tcmbank
TCMBANKIN006013TCMBANKIN053408
Etcm Ingredient
2',6'-Dihydroxy-4'-methoxychalcone
Itcmdb Generated
ITX-INGREDIENT-9815AFB8124AITX-INGREDIENT-460C62F7141C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58418
Jx
2.21848
Jy
2.30194
Bic
0.73779
Cic
0.73774
Phi
4.4225
Sic
0.8293
Log D
3.186
Sc 0
20
Sc 1
21
Sc 2
28
Alog P
3.201
Chi 0
14.5352
Chi 1
9.61339
Chi 2
8.33626
In Ch I
InChI=1S/C16H14O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+
Mol Wt
270.284
Pmi X
77.3116
Energy
28.87
Sc 3 C
6
Sc 3 P
35
Smiles
COC1=CC(=C(C(=C1)O)C(=O)C=CC2=CC=CC=C2)O
Zagreb
98
Chi 3 C
1.22646
Chi 3 P
6.71378
Chi V 0
10.9071
Chi V 1
5.98977
Chi V 2
4.14891
Kappa 1
16.3719
Kappa 2
7.85204
Kappa 3
4.49632
Mol Log P
3.002500000000002
Sc 3 Ch
0
Alog P Mr
76.803
Chi 3 Ch
0
Dipole X
4.47256
Dipole Y
2.31003
Dipole Z
-0.00001
Iac Mean
1.40208
In Ch Ikey
CUGDOWNTXKLQMD-BQYQJAHWSA-N
Is Chiral
0
Tcm Name
枕材; 柘藤
Admet Bbb
-0.238
Chi V 3 C
0.41479
Chi V 3 P
2.77906
Es Sum D O
12.011
Es Sum T N
0
E Adj Equ
242.157
E Adj Mag
325.212
Hba Count
2
Hbd Count
2
Iac Total
47.6708
Jurs Rasa
0.73368
Jurs Rncg
0.20629
Jurs Rncs
6.76372
Jurs Rpcg
0.33446
Jurs Rpcs
2.66576
Jurs Rpsa
0.26631
Jurs Sasa
461.865
Jurs Tasa
338.861
Jurs Tpsa
123.004
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
79.4086
Shadow Xz
44.6673
Shadow Yz
20.2066
Shadow Nu
4.61507
Tcm Name2
ZHEN CAI
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/2418.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.03389
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
19.552
Es Sum Ss O
4.89
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.1457
Kappa 2 Am
6.25278
Kappa 3 Am
3.40226
Num Hdonors
2
Num Chains
5
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
11.834
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.365
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.918
Es Sum Dss C
-0.481
Es Sum S Ch3
1.407
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-264.297
Jurs Dpsa 3
59.2641
Jurs Fnsa 1
0.78611
Jurs Fnsa 2
-1.37165
Jurs Fnsa 3
-0.11425
Jurs Fpsa 1
0.21388
Jurs Fpsa 2
0.1219
Jurs Fpsa 3
0.01407
Jurs Pnsa 1
363.081
Jurs Pnsa 2
-633.513
Jurs Pnsa 3
-52.7651
Jurs Ppsa 1
98.7842
Jurs Ppsa 3
6.49907
Jurs Wnsa 1
167.694
Jurs Wnsa 2
-292.597
Jurs Wnsa 3
-24.3703
Jurs Wpsa 1
45.625
Jurs Wpsa 3
3.00169
Num Pi Bonds
0
Tcm Name En
Pungent Litse
Admet Psa 2 D
67.861
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
2
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
4
Num H Donors
2
Admet Alog P98
3.201
Admet Ext Ppb
3.95116
Drug Likeness
0.662
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
3.32635
Shadow Xyfrac
0.66471
Shadow Xzfrac
0.83684
Shadow Yzfrac
0.78062
Strain Energy
30.29
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
270.089
Molecular Sasa
470.199
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.695
Shadow Ylength
7.61147
Shadow Zlength
3.4008
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)O
Molecular Savol
418.375
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.26012
Admet Solubility
-3.241
Canonical Smiles
COC1=CC(=C(C(=C1)O)C(=O)C=CC2=CC=CC=C2)O
Herb Alias Names
Pinostrobin chalcone18956-15-51-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one77129-49-8(E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-oneCHEMBL3172212-Propen-1-one, 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenyl-, (2E)-EINECS 278-629-7Chalcone, 2',6'-dihydroxy-4'-methoxy-
Minimized Energy
-1.42
Molecular Weight
270.090
Molecular Volume
208.2
Molecular Weight
270.28 g/mol
Num Macro Chains
0
Molecular Formula
C16H14O4
Molecular Formula
C16H14O4
Molecular Formula
C16H14O4
Num Rotatable Bonds
4
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
4
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.639
Admet Ext Hepatotoxic
-4.56489
Admet Unknown Alog P98
0
Molecular Surface Area
278.13
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.256
Admet Ext Ppb Applicability#Md
11.4563
Fda Maximum Daily Dose (Fdamdd)
0.889
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.9642
Admet Ext Ppb Applicability#Mdpvalue
0.266255
Molecular Fractional Polar Surface Area
0.24
Admet Ext Hepatotoxic Applicability#Md
13.4787
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000029
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.662