ITCMDBv1
IngredientID 3034

3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(e)-(4-methyl-5-oxo-3-vinyl-2-pyrrolylidene)methyl]-1h-pyrrol-2-yl]methyl]-4-methyl-5-[(z)-(3-methyl-5-oxo-4-vinyl-2-pyrrolylidene)methyl]-1h-pyrrol-3-yl]propanoic acid

C33H36N4O6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3034
Core Entity Id
6560
Source Entity Count
1
Preferred Name
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(e)-(4-methyl-5-oxo-3-vinyl-2-pyrrolylidene)methyl]-1h-pyrrol-2-yl]methyl]-4-methyl-5-[(z)-(3-methyl-5-oxo-4-vinyl-2-pyrrolylidene)methyl]-1h-pyrrol-3-yl]propanoic acid
Name En
Pubchem Id
5799469
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-VVCLLGATSA-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
93891-87-3
Ob Score
16.5300
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
3-[2-[[3-(2-Carboxyethyl)-4-Methyl-5-[(E)-(4-Methyl-5-Oxo-3-Vinyl-2-Pyrrolylidene)Methyl]-1H-Pyrrol-2-Yl]Methyl]-4-Methyl-5-[(Z)-(3-Methyl-5-Oxo-4-Vinyl-2-Pyrrolylidene)Methyl]-1H-Pyrrol-3-Yl]Propanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-[2-[[3-(2-Carboxyethyl)-4-Methyl-5-[(E)-(4-Methyl-5-Oxo-3-Vinyl-2-Pyrrolylidene)Methyl]-1H-Pyrrol-2-Yl]Methyl]-4-Methyl-5-[(Z)-(3-Methyl-5-Oxo-4-Vinyl-2-Pyrrolylidene)Methyl]-1H-Pyrrol-3-Yl]Propanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(E)-(4-methyl-5-oxo-3-vinyl-2-pyrrolylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-2-pyrrolylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(e)-(4-methyl-5-oxo-3-vinyl-2-pyrrolylidene)methyl]-1h-pyrrol-2-yl]methyl]-4-methyl-5-[(z)-(3-methyl-5-oxo-4-vinyl-2-pyrrolylidene)methyl]-1h-pyrrol-3-yl]propanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(e)-(4-methyl-5-oxo-3-vinyl-2-pyrrolylidene)methyl]-1h-pyrrol-2-yl]methyl]-4-methyl-5-[(z)-(3-methyl-5-oxo-4-vinyl-2-pyrrolylidene)methyl]-1h-pyrrol-3-yl]propanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21H-Biline-8,12-dipropanoic acid,2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
21H-Biline-8,12-dipropanoic acid,2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(E)-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-[2-[[3-(2-carboxyethyl)-5-[(E)-(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
TCMBank
Preferred
No
Name
3-[2-[[3-(2-carboxyethyl)-5-[(E)-(5-keto-4-methyl-3-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(5-keto-3-methyl-4-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Bilibubin
Role
alias
Source
HERB_v2
Preferred
No
Name
Bilibubin
Role
alias
Source
itcmdb_public
Preferred
No
Name
IE5
Role
alias
Source
HERB_v2
Preferred
No
Name
IE5
Role
alias
Source
itcmdb_public
Preferred
No
Name
牛黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cow-bezoar (Ox-gaIIstone)
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

21H-Biline-8,12-dipropanoic acid,2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(E)-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid3-[2-[[3-(2-carboxyethyl)-5-[(E)-(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-[2-[[3-(2-carboxyethyl)-5-[(E)-(5-keto-4-methyl-3-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(5-keto-3-methyl-4-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propionic acidBilibubinIE5牛黄NIU HUANGCow-bezoar (Ox-gaIIstone)

Cross References

Trusted external identifiers retained for this final record.

Cas
93891-87-3
Herb
HBIN007002
Tcmsp
MOL008835
Sym Map
SMIT10055
Pub Chem
5799469
Tcmbank
TCMBANKIN002842TCMBANKIN055244
Itcmdb Generated
ITX-INGREDIENT-666F39F01D73

Attributes

Merged source attributes and domain-specific metadata.

Type
Other 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
Cas Id
93891-87-3
Smiles
C1(C([H])([H])[H])=C(C([H])=C([H])[H])\C(=C([H])/c2n([H])c(C([H])([H])c3n([H])c(\C([H])=C(/N4[H])\C(C([H])([H])[H])=C(C([H])=C([H])[H])C4=O)c(C([H])([H])[H])c3C([H])([H])C([H])([H])C(O[H])=O)c(C([H])( [H])C([H])([H])C(O[H])=O)c2C([H])([H])[H])\N([H])C1=O
Mol Log P
4.531240000000004
Version
v1,v2
In Ch Ikey
BPYKTIZUTYGOLE-VVCLLGATSA-N
Ob Score
16.5316.53027216.53027201
Suppress
0
Tcm Name
牛黄
Tcm Name2
NIU HUANG
Mol2 Path
/TCM_database/2003_3d_all/903.mol2
Reference
2, 658
Num Hdonors
6
Tcm Name En
Cow-bezoar (Ox-gaIIstone)
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
Molecule Weight
584.73
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
Bilibubin21H-Biline-8,12-dipropanoic acid,2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-IE5
Molecular Weight
584.73
Molecular Formula
C33H36N4O6
Molecular Formula
C33H36N4O6
Num Rotatable Bonds
12