Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 10Herb: 3Ingredient: 1Reference: 2Target: 12Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21194
- Core Entity Id
- 26743
- Source Entity Count
- 1
- Preferred Name
- Hemin
- Name En
- Pubchem Id
- 15953900
- Smiles Canonical
- CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].Cl.[Fe+3]
- Molecular Formula
- C34H32ClFeN4O4
- Molecular Weight
- 651.9520
- Inchikey
- BTIJJDXEELBZFS-UHFFFAOYSA-K
- Inchi
- InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3
- Isomeric Smiles
- CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3]
- Cas Id
- 16009-13-5
- Ob Score
- 8.2936
- Mol Logp
- 3.4591
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hemin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hemin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hemin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hemin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
hemin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16009-13-5
Role
alias
Source
HERB_v2
Preferred
No
Name
16009-13-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chlorohemin
Role
alias
Source
HERB_v2
Preferred
No
Name
Chlorohemin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ferriprotoporphyrin chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ferriprotoporphyrin chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
HEMIN [JAN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEMIN [JAN]
Role
alias
Source
HERB_v2
Preferred
No
Name
HEMIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEMIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
HEMIN [VANDF]
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEMIN [VANDF]
Role
alias
Source
HERB_v2
Preferred
No
Name
HEMIN [WHO-DD]
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEMIN [WHO-DD]
Role
alias
Source
HERB_v2
Preferred
No
Name
Panhematin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Panhematin
Role
alias
Source
HERB_v2
Preferred
No
Name
hemin chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
hemin chloride
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
16009-13-5ChloroheminFerriprotoporphyrin chlorideHEMIN [JAN]HEMIN [MI]HEMIN [VANDF]HEMIN [WHO-DD]Panhematinhemin chloride
Cross References
Trusted external identifiers retained for this final record.
Cas
16009-13-5
Herb
HBIN029001
Tcmid
9344
Tcmsp
MOL010250
Sym Map
SMIT11310
Tcm Id
1300713008
Pub Chem
159539002694544606745565853627695
Tcmbank
TCMBANKIN026361
Etcm Ingredient
Hemin
Itcmdb Generated
ITX-INGREDIENT-89E8D5076F43
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3
Mol Wt
651.9520000000003
Cas Id
16009-13-5
Smiles
CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].Cl.[Fe+3]
Mol Log P
3.459140000000002
Version
v1,v2
In Ch Ikey
BTIJJDXEELBZFS-UHFFFAOYSA-K
Ob Score
8.2936178.2936174638.294
Suppress
0
Num Hdonors
2
Drug Likeness
0.355
Num Hacceptors
4
Isomeric Smiles
CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3]
Molecule Weight
560.7
Canonical Smiles
CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3]
Herb Alias Names
PanhematinChlorohemin16009-13-5hemin chlorideFerriprotoporphyrin chlorideHEMIN [VANDF]HEMIN [JAN]HEMIN [WHO-DD]HEMIN [MI]
Molecular Weight
651.150
Molecular Weight
560.7
Molecular Formula
C34H32ClFeN4O4
Molecular Formula
C34H32ClFeN4O4
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.973
Quantitative Estimate Of Drug Likeness（Qed）
0.321