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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6006
- Core Entity Id
- 9859
- Source Entity Count
- 1
- Preferred Name
- 4'-hydroxy-2,6-dimethoxydihydrochalcone
- Name En
- Pubchem Id
- 42607673
- Smiles Canonical
- COC1=C(C(=CC=C1)OC)C(=O)CCC2=CC=C(C=C2)O
- Molecular Formula
- C17H18O4
- Molecular Weight
- 286.3270
- Inchikey
- AVCZTSGVXNFDQZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H18O4/c1-20-15-4-3-5-16(21-2)17(15)14(19)11-8-12-6-9-13(18)10-7-12/h3-7,9-10,18H,8,11H2,1-2H3
- Isomeric Smiles
- COC1=C(C(=CC=C1)OC)C(=O)CCC2=CC=C(C=C2)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2249
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.8280
- Polar Surface Area
- 55.7600
- Molecular Volume
- 229.8000
- Alogp
- 3.4500
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4'-hydroxy-2,6-dimethoxydihydrochalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-Hydroxy-2',6'-dimethoxydihydrochalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-hydroxy-2',6'-dimethoxydihydrochalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hydroxy-2',6'-dimethoxydihydrochalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
剑叶龙血树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN YE LONG XUE SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Swordleaf Dracaena
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propanone, 3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Propanone, 3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1057666-04-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
1057666-04-2
Role
alias
Source
HERB_v2
Preferred
No
Name
221696-69-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
221696-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,6-Dimethoxyphenyl)-1-(4-hydroxyphenyl)-1-propanone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,6-Dimethoxyphenyl)-1-(4-hydroxyphenyl)-1-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760344
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760344
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760345
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760345
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cochinchinenin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cochinchinenin A
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120463
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120463
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-VF28BF5REK
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-VF28BF5REK
Role
alias
Source
HERB_v2
Preferred
No
Name
VF28BF5REK
Role
alias
Source
itcmdb_public
Preferred
No
Name
VF28BF5REK
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Hydroxy-2',6'-dimethoxydihydrochalcone剑叶龙血树JIAN YE LONG XUE SHUSwordleaf Dracaena1-(2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one1-Propanone, 3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)-1057666-04-2221696-69-13-(2,6-Dimethoxyphenyl)-1-(4-hydroxyphenyl)-1-propanone3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-oneAKOS040760344AKOS040760345Cochinchinenin ALMPK12120463UNII-VF28BF5REKVF28BF5REK
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010440HBIN010441
Npass
NPC2321NPC267577
Tcmid
1001831182
Pub Chem
426076735318199
Tcmbank
TCMBANKIN037076TCMBANKIN044263
Etcm Ingredient
4'-Hydroxy-2,6-dimethoxydihydrochalcone4-Hydroxy-2',6'-dimethoxydihydrochalcone
Itcmdb Generated
ITX-INGREDIENT-9754AE5E348CITX-INGREDIENT-DDF23CA7FC34
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2728
Jx
2.08008
Jy
2.16749
Bic
0.67369
Cic
1.11951
Phi
5.22101
Sic
0.74512
Log D
3.449
Sc 0
21
Sc 1
22
Sc 2
29
Alog P
3.45
Chi 0
15.2423
Chi 1
10.1514
Chi 2
8.52544
In Ch I
InChI=1S/C17H18O4/c1-20-15-4-3-5-16(21-2)17(15)14(19)11-8-12-6-9-13(18)10-7-12/h3-7,9-10,18H,8,11H2,1-2H3InChI=1S/C17H18O4/c1-20-16-4-3-5-17(21-2)14(16)10-11-15(19)12-6-8-13(18)9-7-12/h3-9,18H,10-11H2,1-2H3
Mol Wt
286.3269999999999
Pmi X
112.669
Energy
29.55
Sc 3 C
6
Sc 3 P
37
Smiles
COC1=C(C(=CC=C1)OC)C(=O)CCC2=CC=C(C=C2)Oc1([H])c(OC([H])([H])[H])c(C(=O)C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])c(OC([H])([H])[H])c([H])c1[H]
Zagreb
102
Chi 3 C
1.17294
Chi 3 P
7.10999
Chi V 0
12.1276
Chi V 1
6.67496
Chi V 2
4.62715
Kappa 1
17.3554
Kappa 2
8.58501
Kappa 3
4.73338
Mol Log P
3.224900000000002
Sc 3 Ch
0
Alog P Mr
80.404
Chi 3 Ch
0
Dipole X
6.36323
Dipole Y
3.22361
Dipole Z
1e-05
Iac Mean
1.37397
In Ch Ikey
AVCZTSGVXNFDQZ-UHFFFAOYSA-NBRIOVNZRUNCVKT-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
剑叶龙血树
Admet Bbb
0.027
Chi V 3 C
0.4449
Chi V 3 P
3.28374
Es Sum D O
12.434
Es Sum T N
0
E Adj Equ
255.981
E Adj Mag
339.763
Hba Count
3
Hbd Count
1
Iac Total
53.5852
Jurs Rasa
0.80406
Jurs Rncg
0.21045
Jurs Rncs
11.1392
Jurs Rpcg
0.28338
Jurs Rpcs
2.39554
Jurs Rpsa
0.19593
Jurs Sasa
481.214
Jurs Tasa
386.925
Jurs Tpsa
94.2886
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
84.975
Shadow Xz
41.9173
Shadow Yz
25.8759
Shadow Nu
4.36054
Tcm Name2
JIAN YE LONG XUE SHU
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/4040.mol2/TCM_database/2007_3d_all/10019.mol2
Reference
414
Chi V 3 Ch
0
Dipole Mag
7.13319
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
9.248
Es Sum Ss O
10.485
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3802
Kappa 2 Am
7.12872
Kappa 3 Am
3.75699
Num Hdonors
1
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
12.123
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.725
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.031
Es Sum S Ch3
3.066
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-139.212
Jurs Dpsa 3
49.8362
Jurs Fnsa 1
0.64464
Jurs Fnsa 2
-1.10558
Jurs Fnsa 3
-0.08483
Jurs Fpsa 1
0.35535
Jurs Fpsa 2
0.21065
Jurs Fpsa 3
0.01873
Jurs Pnsa 1
310.213
Jurs Pnsa 2
-532.018
Jurs Pnsa 3
-40.8184
Jurs Ppsa 1
171.001
Jurs Ppsa 3
9.01774
Jurs Wnsa 1
149.279
Jurs Wnsa 2
-256.015
Jurs Wnsa 3
-19.6424
Jurs Wpsa 1
82.2878
Jurs Wpsa 3
4.33946
Num Pi Bonds
0
Tcm Name En
Swordleaf Dracaena
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.946
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
1
Admet Alog P98
3.45
Admet Ext Ppb
-0.291668
Drug Likeness
0.828
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
0
Es Count Dss C
1
Es Count S Ch3
2
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
18
Num Ring Bonds
12
Organic Count
21
Rad Of Gyration
3.40082
Shadow Xyfrac
0.60666
Shadow Xzfrac
0.83111
Shadow Yzfrac
0.80555
Strain Energy
30.71
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
286.121
Molecular Sasa
503.21
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8299
Shadow Ylength
9.44503
Shadow Zlength
3.40092
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C(=CC=C1)OC)C(=O)CCC2=CC=C(C=C2)OCOC1=C(C(=CC=C1)OC)CCC(=O)C2=CC=C(C=C2)O
Molecular Savol
442.348
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.53923
Admet Solubility
-3.75
Canonical Smiles
COC1=C(C(=CC=C1)OC)C(=O)CCC2=CC=C(C=C2)OCOC1=C(C(=CC=C1)OC)CCC(=O)C2=CC=C(C=C2)O
Herb Alias Names
1-(2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one221696-69-1AKOS040760344
Minimized Energy
-1.16
Molecular Weight
286.120316.170
Molecular Volume
229.8
Molecular Weight
286.322
Num Macro Chains
0
Molecular Formula
C17H18O4C19H24O4
Molecular Formula
C17H18O4
Molecular Formula
C17H18O4
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.034
Admet Ext Hepatotoxic
-3.77087
Admet Unknown Alog P98
0
Molecular Surface Area
306.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
55.76
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.18
Admet Ext Ppb Applicability#Md
11.1178
Fda Maximum Daily Dose (Fdamdd)
0.071
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.5337
Admet Ext Ppb Applicability#Mdpvalue
0.425856
Molecular Fractional Polar Surface Area
0.181
Admet Ext Hepatotoxic Applicability#Md
11.2938
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002336
Quantitative Estimate Of Drug Likeness（Qed）
0.828