ITCMDBv1
IngredientID 1245

2',6'-dihydroxy-4'-methoxydihydrochalcone

C16H16O4

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1245
Core Entity Id
4577
Source Entity Count
1
Preferred Name
2',6'-dihydroxy-4'-methoxydihydrochalcone
Name En
Pubchem Id
169676
Smiles Canonical
COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O
Molecular Formula
C16H16O4
Molecular Weight
272.3000
Inchikey
MDMCODCJMHTFIZ-UHFFFAOYSA-N
Inchi
InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3
Isomeric Smiles
COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O
Cas Id
Ob Score
Mol Logp
2.9219
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.8210
Polar Surface Area
66.7600
Molecular Volume
211.9700
Alogp
3.2240

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2',6'-Dihydroxy-4'-methoxydihydrochalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2',6'-dihydroxy-4'-methoxydihydrochalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2',6'-dihydroxy-4'-methoxydihydrochalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2',6'-dihydroxy-4'-methoxydihydrochalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(2,6-Dihydroxy-4-methoxy-phenyl)-3-phenyl-propan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenyl-1-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenyl-1-propanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2',6'-Dihydroxy 4'-methoxydihydrochalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',6'-Dihydroxy 4'-methoxydihydrochalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
35241-55-5
Role
alias
Source
HERB_v2
Preferred
No
Name
35241-55-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28523
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28523
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL486009
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL486009
Role
alias
Source
itcmdb_public
Preferred
No
Name
EEW35E6HOL
Role
alias
Source
HERB_v2
Preferred
No
Name
EEW35E6HOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 252-459-3
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 252-459-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
硫磺铁线蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIU HUANG TIE XIAN JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sulphur Maidenhair Fern*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-(2,6-Dihydroxy-4-methoxy-phenyl)-3-phenyl-propan-1-one1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenyl-1-propanone1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one2',6'-Dihydroxy 4'-methoxydihydrochalcone35241-55-5CHEBI:28523CHEMBL486009EEW35E6HOLEINECS 252-459-3硫磺铁线蕨LIU HUANG TIE XIAN JUESulphur Maidenhair Fern*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004885
Npass
NPC294593
Tcmid
5968
Pub Chem
169676
Tcmbank
TCMBANKIN005565TCMBANKIN051634
Etcm Ingredient
2',6'-Dihydroxy-4'-methoxydihydrochalcone
Itcmdb Generated
ITX-INGREDIENT-B3D374B6FD8CITX-INGREDIENT-29C628B393C9

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.48418
Jx
2.07475
Jy
2.15399
Bic
0.72476
Cic
0.83774
Phi
4.63037
Sic
0.80616
Log D
3.133
Sc 0
20
Sc 1
21
Sc 2
28
Alog P
3.224
Chi 0
14.5352
Chi 1
9.61339
Chi 2
8.33626
In Ch I
InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3
Mol Wt
272.3
Pmi X
76.3548
Energy
29.59
Sc 3 C
6
Sc 3 P
35
Smiles
COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O
Zagreb
98
Chi 3 C
1.22646
Chi 3 P
6.71378
Chi V 0
11.1666
Chi V 1
6.2862
Chi V 2
4.44942
Kappa 1
16.3719
Kappa 2
7.85204
Kappa 3
4.49632
Mol Log P
2.921900000000001
Sc 3 Ch
0
Alog P Mr
75.635
Chi 3 Ch
0
Dipole X
-0.06529
Dipole Y
-5.01444
Dipole Z
-5e-05
Iac Mean
1.39214
In Ch Ikey
MDMCODCJMHTFIZ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
硫磺铁线蕨
Admet Bbb
-0.231
Chi V 3 C
0.44966
Chi V 3 P
3.06834
Es Sum D O
12.098
Es Sum T N
0
E Adj Equ
242.157
E Adj Mag
325.212
Hba Count
2
Hbd Count
2
Iac Total
50.1173
Jurs Rasa
0.73218
Jurs Rncg
0.20724
Jurs Rncs
7.19456
Jurs Rpcg
0.30139
Jurs Rpcs
2.25661
Jurs Rpsa
0.26781
Jurs Sasa
462.481
Jurs Tasa
338.62
Jurs Tpsa
123.861
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
80.0139
Shadow Xz
45.113
Shadow Yz
20.2272
Shadow Nu
4.65818
Tcm Name2
LIU HUANG TIE XIAN JUE
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/2419.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
5.01485
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
19.62
Es Sum Ss O
4.908
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.4002
Kappa 2 Am
6.43098
Kappa 3 Am
3.52155
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
12.211
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.759
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.3
Es Sum S Ch3
1.421
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-248.005
Jurs Dpsa 3
59.0636
Jurs Fnsa 1
0.76812
Jurs Fnsa 2
-1.33416
Jurs Fnsa 3
-0.1142
Jurs Fpsa 1
0.23187
Jurs Fpsa 2
0.12923
Jurs Fpsa 3
0.01351
Jurs Pnsa 1
355.243
Jurs Pnsa 2
-617.019
Jurs Pnsa 3
-52.8123
Jurs Ppsa 1
107.238
Jurs Ppsa 3
6.25131
Jurs Wnsa 1
164.293
Jurs Wnsa 2
-285.359
Jurs Wnsa 3
-24.4247
Jurs Wpsa 1
49.5953
Jurs Wpsa 3
2.89111
Num Pi Bonds
0
Tcm Name En
Sulphur Maidenhair Fern*
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
0.779
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
3.224
Admet Ext Ppb
3.87843
Drug Likeness
0.821
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
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
16
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
3.28391
Shadow Xyfrac
0.66546
Shadow Xzfrac
0.8375
Shadow Yzfrac
0.78362
Strain Energy
30.14
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
272.105
Molecular Sasa
476.659
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8404
Shadow Ylength
7.5906
Shadow Zlength
3.40055
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O
Molecular Savol
420.662
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.391808
Admet Solubility
-3.163
Canonical Smiles
COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O
Herb Alias Names
35241-55-51-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-oneCHEBI:28523EEW35E6HOL1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenyl-1-propanone1-(2,6-Dihydroxy-4-methoxy-phenyl)-3-phenyl-propan-1-one2',6'-Dihydroxy 4'-methoxydihydrochalconeEINECS 252-459-3CHEMBL486009
Minimized Energy
-0.55
Molecular Weight
272.100
Molecular Volume
211.97
Molecular Weight
272.29 g/mol
Num Macro Chains
0
Molecular Formula
C16H16O4
Molecular Formula
C16H16O4
Molecular Formula
C16H16O4
Num Rotatable Bonds
5
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
5
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.343
Admet Ext Hepatotoxic
-3.25281
Admet Unknown Alog P98
0
Molecular Surface Area
282.76
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
0.252
Admet Ext Ppb Applicability#Md
11.0702
Fda Maximum Daily Dose (Fdamdd)
0.561
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.4972
Admet Ext Ppb Applicability#Mdpvalue
0.450282
Molecular Fractional Polar Surface Area
0.236
Admet Ext Hepatotoxic Applicability#Md
14.0908
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.821