ITCMDBv1
IngredientID 19158

Fenugreekine

C21H27N7O14P2

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Target: 7Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19158
Core Entity Id
24474
Source Entity Count
1
Preferred Name
Fenugreekine
Name En
Pubchem Id
444170
Smiles Canonical
C1=CC(=NC(=C1)C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
Molecular Formula
C21H27N7O14P2
Molecular Weight
663.4300
Inchikey
LFERELMXERXKKQ-KMXXXSRASA-N
Inchi
InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1
Isomeric Smiles
C1=CC(=NC(=C1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.3659
Num H Donors
8
Num H Acceptors
18
Num Rotatable Bonds
11
Drug Likeness
0.0990
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Fenugreekine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Fenugreekine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fenugreekine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fenugreekine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fenugreekine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:172790
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:172790
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1235132
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1235132
Role
alias
Source
HERB_v2
Preferred
No
Name
CPAD
Role
alias
Source
itcmdb_public
Preferred
No
Name
CPAD
Role
alias
Source
HERB_v2
Preferred
No
Name
DB04071
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB04071
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00072613
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00072613
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27464323
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27464323
Role
alias
Source
HERB_v2
Preferred
No
Name
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDECHEBI:172790CHEMBL1235132CPADDB04071NS00072613Q27464323[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026439
Tcmid
36355
Sym Map
SMIT23924
Pub Chem
444170
Tcmbank
TCMBANKIN009846
Itcmdb Generated
ITX-INGREDIENT-B8B0FF69520A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1
Mol Wt
663.4300000000002
Smiles
C1=CC(=NC(=C1)C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
Mol Log P
-2.365899999999998
Version
v2
In Ch Ikey
LFERELMXERXKKQ-KMXXXSRASA-N
Suppress
0
Num Hdonors
8
Drug Likeness
0.099
Num Hacceptors
18
Isomeric Smiles
C1=CC(=NC(=C1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
Canonical Smiles
C1=CC(=NC(=C1)C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
Herb Alias Names
CPAD5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDECHEMBL1235132CHEBI:172790DB04071[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphateNS00072613Q27464323[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
Molecular Weight
663.4 g/mol
Molecular Formula
C21H27N7O14P2
Molecular Formula
C21H27N7O14P2
Num Rotatable Bonds
11