Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 3Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10599
- Core Entity Id
- 14944
- Source Entity Count
- 1
- Preferred Name
- Amiodarone
- Name En
- Pubchem Id
- 2157
- Smiles Canonical
- CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
- Molecular Formula
- C25H29I2NO3
- Molecular Weight
- 645.3190
- Inchikey
- IYIKLHRQXLHMJQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
- Isomeric Smiles
- CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
- Cas Id
- Ob Score
- Mol Logp
- 6.9362
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amiodarone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amiodarone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
amiodarone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
amiodarone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1951-25-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
1951-25-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
2-n-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
2-n-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amiodarona
Role
alias
Source
HERB_v2
Preferred
No
Name
Amiodarona
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amiodarona [INN-Spanish]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amiodarona [INN-Spanish]
Role
alias
Source
HERB_v2
Preferred
No
Name
Amiodaronum
Role
alias
Source
HERB_v2
Preferred
No
Name
Amiodaronum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amiodaronum [INN-Latin]
Role
alias
Source
HERB_v2
Preferred
No
Name
Amiodaronum [INN-Latin]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amjodaronum
Role
alias
Source
HERB_v2
Preferred
No
Name
Amjodaronum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cordarone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cordarone
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1951-25-32-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran2-n-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuranAmiodaronaAmiodarona [INN-Spanish]AmiodaronumAmiodaronum [INN-Latin]AmjodaronumCordarone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015863
Tcm Id
21535
Pub Chem
2157
Tcmbank
TCMBANKIN026266
Drug Bank
DB01118
Etcm Ingredient
amiodarone
Itcmdb Generated
ITX-INGREDIENT-6357AE2C513D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
Mol Wt
645.3190000000002
Smiles
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
Mol Log P
6.936200000000007
In Ch Ikey
IYIKLHRQXLHMJQ-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.168
Num Hacceptors
4
Isomeric Smiles
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
Canonical Smiles
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
Herb Alias Names
1951-25-3CordaroneAmiodaronaAmiodaronumAmjodaronumAmiodaronum [INN-Latin]Amiodarona [INN-Spanish]2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran2-n-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran
Molecular Weight
645.020
Molecular Weight
645.3 g/mol
Molecular Formula
C25H29I2NO3
Molecular Formula
C25H29I2NO3
Molecular Formula
C25H29I2NO3
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.134
Quantitative Estimate Of Drug Likeness（Qed）
0.168