Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 2Herb: 3Ingredient: 1Target: 9Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14982
- Core Entity Id
- 19817
- Source Entity Count
- 1
- Preferred Name
- Coenzyme i
- Name En
- Pubchem Id
- 15938971
- Smiles Canonical
- C1=CC(=C[N+](=C1)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)C(=O)N
- Molecular Formula
- C21H27N7O14P2
- Molecular Weight
- 663.4300
- Inchikey
- BAWFJGJZGIEFAR-NNYOXOHSSA-N
- Inchi
- InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
- Isomeric Smiles
- C1=CC(=C[N+](=C1)[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)C(=O)N
- Cas Id
- Ob Score
- Mol Logp
- -3.6479
- Num H Donors
- 7
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coenzyme I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coenzyme i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coenzyme i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
coenzyme i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
53-84-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
53-84-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Codehydrase I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Codehydrase I
Role
alias
Source
HERB_v2
Preferred
No
Name
Codehydrogenase I
Role
alias
Source
HERB_v2
Preferred
No
Name
Codehydrogenase I
Role
alias
Source
itcmdb_public
Preferred
No
Name
NAD+
Role
alias
Source
itcmdb_public
Preferred
No
Name
NAD+
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-NAD
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-NAD
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-nicotinamide adenine dinucleotide
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-nicotinamide adenine dinucleotide
Role
alias
Source
itcmdb_public
Preferred
No
Name
diphosphopyridine nucleotide
Role
alias
Source
HERB_v2
Preferred
No
Name
diphosphopyridine nucleotide
Role
alias
Source
itcmdb_public
Preferred
No
Name
nadide
Role
alias
Source
HERB_v2
Preferred
No
Name
nadide
Role
alias
Source
itcmdb_public
Preferred
No
Name
nicotinamide adenine dinucleotide
Role
alias
Source
HERB_v2
Preferred
No
Name
nicotinamide adenine dinucleotide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
53-84-9Codehydrase ICodehydrogenase INAD+beta-NADbeta-nicotinamide adenine dinucleotidediphosphopyridine nucleotidenadidenicotinamide adenine dinucleotide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021229
Npass
NPC97951
Tcmid
3893
Pub Chem
159389715892
Tcmbank
TCMBANKIN019071
Etcm Ingredient
Coenzyme I
Itcmdb Generated
ITX-INGREDIENT-99120C8719C0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Mol Wt
663.4300000000002
Smiles
C1=CC(=C[N+](=C1)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)C(=O)N
Mol Log P
-3.647899999999995
In Ch Ikey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
Num Hdonors
7
Drug Likeness
0.077
Num Hacceptors
18
Isomeric Smiles
C1=CC(=C[N+](=C1)[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)C(=O)N
Canonical Smiles
C1=CC(=C[N+](=C1)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)C(=O)N
Herb Alias Names
nadide53-84-9NAD+beta-NADCodehydrogenase Idiphosphopyridine nucleotidebeta-nicotinamide adenine dinucleotideCodehydrase Inicotinamide adenine dinucleotide
Molecular Weight
663.110
Molecular Weight
662.4 g/mol
Molecular Formula
C21H27N7O14P2
Molecular Formula
C21H26N7O14P2-
Molecular Formula
C21H27N7O14P2
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.587
Quantitative Estimate Of Drug Likeness（Qed）
0.077