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Herb: 2Ingredient: 1Target: 4Links: 10
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3179
- Core Entity Id
- 6720
- Source Entity Count
- 1
- Preferred Name
- 3,3'-diiodothyronine
- Name En
- Pubchem Id
- 53477796
- Smiles Canonical
- C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)I
- Molecular Formula
- C15H13I2NO4
- Molecular Weight
- 525.0800
- Inchikey
- CPCJBZABTUOGNM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)
- Isomeric Smiles
- C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)I
- Cas Id
- Ob Score
- Mol Logp
- 3.3481
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5220
- Polar Surface Area
- 92.7800
- Molecular Volume
- 260.3300
- Alogp
- 0.8690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,3'-Diiodothyronine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,3'-diiodothyronine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3'-diiodothyronine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,3'-diiodothyronine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3'-T2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3'-T2
Role
alias
Source
HERB_v2
Preferred
No
Name
70-40-6
Role
alias
Source
HERB_v2
Preferred
No
Name
70-40-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:35430
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:35430
Role
alias
Source
itcmdb_public
Preferred
No
Name
Di-Iodothyronine
Role
alias
Source
HERB_v2
Preferred
No
Name
Di-Iodothyronine
Role
alias
Source
itcmdb_public
Preferred
No
Name
GNC4MZ8B3Q
Role
alias
Source
HERB_v2
Preferred
No
Name
GNC4MZ8B3Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-(4-hydroxy-3-iodophenyl)-3-iodotyrosine
Role
alias
Source
HERB_v2
Preferred
No
Name
O-(4-hydroxy-3-iodophenyl)-3-iodotyrosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
T2
Role
alias
Source
HERB_v2
Preferred
No
Name
T2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tyrosine, O-(4-hydroxy-3-iodophenyl)-3-iodo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tyrosine, O-(4-hydroxy-3-iodophenyl)-3-iodo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
牛靥
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ox Thyroid
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid3,3'-T270-40-6CHEBI:35430Di-IodothyronineGNC4MZ8B3QO-(4-hydroxy-3-iodophenyl)-3-iodotyrosineT2Tyrosine, O-(4-hydroxy-3-iodophenyl)-3-iodo-牛靥NIU YEOx Thyroid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007176
Npass
NPC105826
Tcmid
6185
Pub Chem
5347779665559
Tcmbank
TCMBANKIN024019TCMBANKIN055762
Etcm Ingredient
3,3'-Diiodothyronine
Itcmdb Generated
ITX-INGREDIENT-014C2632DFB5ITX-INGREDIENT-0F7A14B11435
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.3342
Jx
2.08797
Jy
2.13465
Bic
0.67949
Cic
1.12522
Phi
6.2915
Sic
0.74767
Log D
0.824
Sc 0
22
Sc 1
23
Sc 2
32
Alog P
0.869
Chi 0
16.2756
Chi 1
10.3631
Chi 2
9.74279
In Ch I
InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)
Mol Wt
525.0800000000002
Pmi X
384.493
Energy
34.51
Sc 3 C
8
Sc 3 P
38
Smiles
C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)I
Zagreb
110
Chi 3 C
1.85105
Chi 3 P
7.64161
Chi V 0
15.6077
Chi V 1
8.45492
Chi V 2
6.95329
Kappa 1
18.3403
Kappa 2
8.20312
Kappa 3
5.26315
Mol Log P
3.348100000000001
Sc 3 Ch
0
Alog P Mr
92.324
Chi 3 Ch
0
Dipole X
-1.40288
Dipole Y
2.78825
Dipole Z
0.97114
Iac Mean
1.79473
In Ch Ikey
CPCJBZABTUOGNM-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
牛靥
Admet Bbb
-0.613
Chi V 3 C
1.21184
Chi V 3 P
4.6231
Es Sum D O
10.783
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
2
Hbd Count
2
Iac Total
62.8158
Jurs Rasa
0.66232
Jurs Rncg
0.18787
Jurs Rncs
7.93108
Jurs Rpcg
0.38061
Jurs Rpcs
3.21745
Jurs Rpsa
0.33767
Jurs Sasa
559.092
Jurs Tasa
370.301
Jurs Tpsa
188.792
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
96.1593
Shadow Xz
54.7618
Shadow Yz
33.8877
Shadow Nu
3.81998
Tcm Name2
NIU YE
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/2468.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.26887
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
18.342
Es Sum Ss O
5.781
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.759
Kappa 2 Am
7.79396
Kappa 3 Am
4.95597
Num Hdonors
3
Num Chains
7
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
10.423
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.891
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.02
Es Sum S Ch3
0
Es Sum S Nh2
5.533
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-461.033
Jurs Dpsa 3
74.5658
Jurs Fnsa 1
0.9123
Jurs Fnsa 2
-1.74726
Jurs Fnsa 3
-0.1234
Jurs Fpsa 1
0.08769
Jurs Fpsa 2
0.06349
Jurs Fpsa 3
0.00997
Jurs Pnsa 1
510.063
Jurs Pnsa 2
-976.875
Jurs Pnsa 3
-68.9869
Jurs Ppsa 1
49.0298
Jurs Ppsa 3
5.57887
Jurs Wnsa 1
285.172
Jurs Wnsa 2
-546.163
Jurs Wnsa 3
-38.5701
Jurs Wpsa 1
27.4122
Jurs Wpsa 3
3.1191
Num Pi Bonds
0
Tcm Name En
Ox Thyroid
Admet Psa 2 D
94.401
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
0.266
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.916
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
3.348
Admet Ext Ppb
1.47366
Drug Likeness
0.522
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
0
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
1
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
13
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
3.9694
Shadow Xyfrac
0.53685
Shadow Xzfrac
0.70778
Shadow Yzfrac
0.72272
Strain Energy
29.63
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
524.893
Molecular Sasa
554.223
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1917
Shadow Ylength
10.4187
Shadow Zlength
4.50046
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)I
Molecular Savol
546.768
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.53086
Admet Solubility
-4.692
Canonical Smiles
C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)I
Herb Alias Names
70-40-62-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acidGNC4MZ8B3Q3,3'-T2CHEBI:35430T2O-(4-hydroxy-3-iodophenyl)-3-iodotyrosineTyrosine, O-(4-hydroxy-3-iodophenyl)-3-iodo-Di-Iodothyronine
Minimized Energy
4.88
Molecular Weight
524.890
Molecular Volume
260.33
Molecular Weight
525.08 g/mol
Num Macro Chains
0
Molecular Formula
C15H13I2NO4
Molecular Formula
C15H13I2NO4
Molecular Formula
C15H13I2NO4
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
173.056
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-6.053
Admet Ext Hepatotoxic
-3.25893
Admet Unknown Alog P98
0
Molecular Surface Area
338.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
92.78
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.312
Admet Ext Ppb Applicability#Md
9.88959
Fda Maximum Daily Dose (Fdamdd)
0.748
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.7764
Admet Ext Ppb Applicability#Mdpvalue
0.927946
Molecular Fractional Polar Surface Area
0.274
Admet Ext Hepatotoxic Applicability#Md
8.885
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.515476
Quantitative Estimate Of Drug Likeness（Qed）
0.522