Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 2Experiment: 3Herb: 12Ingredient: 1Reference: 7Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12712
- Core Entity Id
- 17301
- Source Entity Count
- 1
- Preferred Name
- Bilirubin
- Name En
- Pubchem Id
- 5280352
- Smiles Canonical
- CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C
- Molecular Formula
- C33H36N4O6
- Molecular Weight
- 584.6730
- Inchikey
- BPYKTIZUTYGOLE-IFADSCNNSA-N
- Inchi
- InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
- Isomeric Smiles
- CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5312
- Num H Donors
- 6
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bilirubin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bilirubin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bilirubin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
bilirubin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-2-pyrrolylidene)methyl]-4-methyl-3H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-3-methyl-5-oxo-2-pyrrolylidene)methyl]-4-methyl-3H-pyrrol-3-yl]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-3H-pyrrol-2-yl]methyl]-4-methyl-3H-pyrrol-3-yl]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
635-65-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
635-65-4
Role
alias
Source
HERB_v2
Preferred
No
Name
A834413
Role
alias
Source
TCMBank
Preferred
No
Name
Bilirubin IX-alpha
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bilirubin IX-alpha
Role
alias
Source
HERB_v2
Preferred
No
Name
Cholerythrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholerythrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hematoidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hematoidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hemetoidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hemetoidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00005499
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00005499
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-2-pyrrolylidene)methyl]-4-methyl-3H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-3-methyl-5-oxo-2-pyrrolylidene)methyl]-4-methyl-3H-pyrrol-3-yl]propanoic acid3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-3H-pyrrol-2-yl]methyl]-4-methyl-3H-pyrrol-3-yl]propanoic acid635-65-4A834413Bilirubin IX-alphaCholerythrinHematoidinHemetoidinMFCD00005499
Cross References
Trusted external identifiers retained for this final record.
Hit
C1185
Herb
HBIN018510
Npass
NPC287795
Tcmid
2374
Sym Map
SMIT14473
Tcm Id
1252212523125241252512526125271252812529125301447214473144741485314854148551485614857148581485914860148611486214863148641486515185151861518715699157001570115702157031570415705157061789017891178921789317894178951789617897178981789917900179011790217903179041790517906
Pub Chem
5280352
Tcmbank
TCMBANKIN027153
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredients,Metabolic ingredients,QC ingredients
In Ch I
InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
Mol Wt
584.6730000000002
Smiles
CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C
Mol Log P
4.531240000000004
Version
v1,v2
In Ch Ikey
BPYKTIZUTYGOLE-IFADSCNNSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.215
Num Hacceptors
4
Isomeric Smiles
CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C
Canonical Smiles
CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C
Herb Alias Names
635-65-4HematoidinBilirubin IX-alphaHemetoidinCholerythrinBilirubin IX.alpha.3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acidMFCD00005499Bilirubin IXalpha
Molecular Weight
584.7 g/mol
Molecule Formula
C33H36N4O6
Molecular Formula
C33H36N4O6
Molecular Formula
C33H36N4O6
Num Rotatable Bonds
12