Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21184
- Core Entity Id
- 26732
- Source Entity Count
- 1
- Preferred Name
- Hematin
- Name En
- Pubchem Id
- 449355
- Smiles Canonical
- CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.O.[Fe+2]
- Molecular Formula
- C34H34FeN4O5
- Molecular Weight
- 634.5140
- Inchikey
- CODDGSIFXYHHJO-UHFFFAOYSA-L
- Inchi
- InChI=1S/C34H34N4O4.Fe.H2O/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);;1H2/q;+2;/p-2
- Isomeric Smiles
- CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.O.[Fe+2]
- Cas Id
- Ob Score
- Mol Logp
- 5.9350
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hematin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hematin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hematin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hematin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
牛血
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU XUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ox Blood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15489-90-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
15489-90-4
Role
alias
Source
HERB_v2
Preferred
No
Name
A12096
Role
alias
Source
itcmdb_public
Preferred
No
Name
A12096
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015903749
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015903749
Role
alias
Source
HERB_v2
Preferred
No
Name
Hematin porcine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hematin porcine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
牛血NIU XUEOx Blood15489-90-4A12096AKOS015903749Hematin porcine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028990
Tcmid
9337
Pub Chem
449355
Tcmbank
TCMBANKIN006625
Etcm Ingredient
Hematin
Itcmdb Generated
ITX-INGREDIENT-5BDCC7D32C34ITX-INGREDIENT-B19F24D26B07
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H34N4O4.Fe.H2O/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);;1H2/q;+2;/p-2
Mol Wt
634.5140000000005
Mol Log P
5.935040000000009
In Ch Ikey
CODDGSIFXYHHJO-UHFFFAOYSA-L
Tcm Name
牛血
Tcm Name2
NIU XUE
Reference
6
Num Hdonors
2
Tcm Name En
Ox Blood
Drug Likeness
0.288
Num Hacceptors
4
Isomeric Smiles
CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.O.[Fe+2]
Canonical Smiles
CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.O.[Fe+2]
Herb Alias Names
Hematin porcine15489-90-4AKOS015903749A12096
Molecular Weight
619.160
Molecular Formula
C33H31FeN4O5+2
Molecular Formula
C34H34FeN4O5
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.989
Quantitative Estimate Of Drug Likeness（Qed）
0.166