Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Meta-analysis: 12Target: 13Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3485
- Core Entity Id
- 7059
- Source Entity Count
- 1
- Preferred Name
- 3,5,3',5'-tetraiodothyronine
- Name En
- Pubchem Id
- 5819
- Smiles Canonical
- C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
- Molecular Formula
- C15H11I4NO4
- Molecular Weight
- 776.8720
- Inchikey
- XUIIKFGFIJCVMT-LBPRGKRZSA-N
- Inchi
- InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
- Isomeric Smiles
- C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- 4.5573
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5,3',5'-Tetraiodothyronine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5,3',5'-tetraiodothyronine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5,3',5'-tetraiodothyronine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5,3',5'-tetraiodothyronine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,3',5,5'-Tetraiodo-L-thyronine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',5,5'-Tetraiodo-L-thyronine
Role
alias
Source
HERB_v2
Preferred
No
Name
51-48-9
Role
alias
Source
HERB_v2
Preferred
No
Name
51-48-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-thyroxine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-thyroxine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Levothyroxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Levothyroxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetraiodothyronine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetraiodothyronine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thyratabs
Role
alias
Source
HERB_v2
Preferred
No
Name
Thyratabs
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thyreoideum
Role
alias
Source
HERB_v2
Preferred
No
Name
Thyreoideum
Role
alias
Source
itcmdb_public
Preferred
No
Name
levothyroxine
Role
alias
Source
HERB_v2
Preferred
No
Name
levothyroxine
Role
alias
Source
itcmdb_public
Preferred
No
Name
thyroxin
Role
alias
Source
HERB_v2
Preferred
No
Name
thyroxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
thyroxine
Role
alias
Source
HERB_v2
Preferred
No
Name
thyroxine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,3',5,5'-Tetraiodo-L-thyronine51-48-9L-thyroxineLevothyroxinTetraiodothyronineThyratabsThyreoideumlevothyroxinethyroxinthyroxine
Cross References
Trusted external identifiers retained for this final record.
Hit
C0182
Herb
HBIN007529
Tcmid
21159
Pub Chem
5819
Tcmbank
TCMBANKIN019050
Etcm Ingredient
3,5,3',5'-Tetraiodothyronine
Itcmdb Generated
ITX-INGREDIENT-B602796C5A3F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
Mol Wt
776.872
Smiles
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
Mol Log P
4.557300000000002
In Ch Ikey
XUIIKFGFIJCVMT-LBPRGKRZSA-N
Num Hdonors
3
Drug Likeness
0.388
Num Hacceptors
4
Isomeric Smiles
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N
Canonical Smiles
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
Herb Alias Names
L-thyroxinelevothyroxine51-48-9thyroxinethyroxinLevothyroxinTetraiodothyronine3,3',5,5'-Tetraiodo-L-thyronineThyratabsThyreoideum
Molecular Weight
776.690
Molecular Weight
776.87 g/mol
Molecular Formula
C15H11I4NO4
Molecular Formula
C15H11I4NO4
Molecular Formula
C15H11I4NO4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.938
Quantitative Estimate Of Drug Likeness（Qed）
0.388