Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 22Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9665
- Core Entity Id
- 13910
- Source Entity Count
- 1
- Preferred Name
- Adenosine diphosphate
- Name En
- Pubchem Id
- 6022
- Smiles Canonical
- C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
- Molecular Formula
- C10H15N5O10P2
- Molecular Weight
- 427.2030
- Inchikey
- XTWYTFMLZFPYCI-KQYNXXCUSA-N
- Inchi
- InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
- Isomeric Smiles
- C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -1.7460
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adenosine diphosphate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Adenosine diphosphate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Adenosine diphosphate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Adenosine diphosphate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
香蕈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG XUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Champignon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5'-Adp
Role
alias
Source
HERB_v2
Preferred
No
Name
5'-Adp
Role
alias
Source
itcmdb_public
Preferred
No
Name
58-64-0
Role
alias
Source
HERB_v2
Preferred
No
Name
58-64-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
ADP
Role
alias
Source
HERB_v2
Preferred
No
Name
ADP
Role
alias
Source
itcmdb_public
Preferred
No
Name
ADP (nucleotide)
Role
alias
Source
HERB_v2
Preferred
No
Name
ADP (nucleotide)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adenosine 5'-(trihydrogen diphosphate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adenosine 5'-(trihydrogen diphosphate)
Role
alias
Source
HERB_v2
Preferred
No
Name
Adenosine 5'-diphosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
Adenosine 5'-diphosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
adenosine 5'-pyrophosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
adenosine 5'-pyrophosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
adenosine pyrophosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
adenosine pyrophosphate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
香蕈XIANG XUNChampignon5'-Adp58-64-0ADPADP (nucleotide)Adenosine 5'-(trihydrogen diphosphate)Adenosine 5'-diphosphateadenosine 5'-pyrophosphateadenosine pyrophosphate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014694
Npass
NPC130586
Tcmid
624
Pub Chem
6022
Tcmbank
TCMBANKIN038074
Etcm Ingredient
Adenosine diphosphate
Itcmdb Generated
ITX-INGREDIENT-C029B6629183
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Mol Wt
427.2030000000001
Mol Log P
-1.746
In Ch Ikey
XTWYTFMLZFPYCI-KQYNXXCUSA-N
Tcm Name
香蕈
Tcm Name2
XIANG XUN
Mol2 Path
/TCM_database/2007_3d_all/00624.mol2
Reference
660
Num Hdonors
6
Tcm Name En
Champignon
Drug Likeness
0.281
Num Hacceptors
12
Isomeric Smiles
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Canonical Smiles
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Herb Alias Names
Adenosine 5'-diphosphate58-64-0adenosine-5'-diphosphateADPAdenosine 5'-(trihydrogen diphosphate)adenosine pyrophosphate5'-Adpadenosine 5'-pyrophosphateADP (nucleotide)
Molecular Weight
427.030
Molecular Weight
427.2 g/mol
Molecular Formula
C10H15N5O10P2
Molecular Formula
C10H15N5O10P2
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.913
Quantitative Estimate Of Drug Likeness（Qed）
0.329