Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 18Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9685
- Core Entity Id
- 13932
- Source Entity Count
- 1
- Preferred Name
- Adi
- Name En
- Pubchem Id
- 46906074
- Smiles Canonical
- CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)O)CO)O)CO)O)O
- Molecular Formula
- C14H25NO11
- Molecular Weight
- 383.3500
- Inchikey
- IXWNIYCPCRHGAE-DFZOHVKFSA-N
- Inchi
- InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11-,12+,13?,14-/m1/s1
- Isomeric Smiles
- CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O
- Cas Id
- 26140-55-6
- Ob Score
- 19.4670
- Mol Logp
- -5.2534
- Num H Donors
- 8
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adi
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
ADI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ADI
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Adi
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Adi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE
Role
alias
Source
TCMBank
Preferred
No
Name
3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-D-galactopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-D-galactopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adi saccharide
Role
alias
Source
HERB_v2
Preferred
No
Name
Adi saccharide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adi saccharide component
Role
alias
Source
HERB_v2
Preferred
No
Name
Adi saccharide component
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:60246
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:60246
Role
alias
Source
itcmdb_public
Preferred
No
Name
GalNAcalpha1->3Gal
Role
alias
Source
itcmdb_public
Preferred
No
Name
GalNAcalpha1->3Gal
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,5R)-5-(6-amino-9-purinyl)-2-tetrahydrofuranyl]methyl phosphono hydrogen phosphate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S,5R)-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-D-GalNAc-(1->3)-D-Gal
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-D-GalNAc-(1->3)-D-Gal
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-D-GalpNAc-(1->3)-D-Galp
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-D-GalpNAc-(1->3)-D-Galp
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-D-N-acetylgalactosaminyl-(1->3)-D-galactose
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-D-N-acetylgalactosaminyl-(1->3)-D-galactose
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-D-galactopyranoseAdi saccharideAdi saccharide componentCHEBI:60246GalNAcalpha1->3Gal[(2S,5R)-5-(6-amino-9-purinyl)-2-tetrahydrofuranyl]methyl phosphono hydrogen phosphate[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate[(2S,5R)-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphatealpha-D-GalNAc-(1->3)-D-Galalpha-D-GalpNAc-(1->3)-D-Galpalpha-D-N-acetylgalactosaminyl-(1->3)-D-galactose
Cross References
Trusted external identifiers retained for this final record.
Cas
26140-55-6
Herb
HBIN014714
Tcmsp
MOL013104
Sym Map
SMIT13801
Pub Chem
46906074
Tcmbank
TCMBANKIN028964
Etcm Ingredient
ADI
Itcmdb Generated
ITX-INGREDIENT-421E6C3F9344
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11-,12+,13?,14-/m1/s1
Mol Wt
383.3500000000001
Cas Id
26140-55-6
Smiles
CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)O)CO)O)CO)O)O
Mol Log P
-5.253399999999992
Version
v1,v2
In Ch Ikey
IXWNIYCPCRHGAE-DFZOHVKFSA-N
Ob Score
19.46719.4670435319.467044
Suppress
0
Num Hdonors
8
Drug Likeness
0.226
Num Hacceptors
11
Isomeric Smiles
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O
Molecule Weight
395.24
Canonical Smiles
CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)O)CO)O)CO)O)O
Herb Alias Names
Adi saccharideGalNAcalpha1->3GalAdi saccharide componentGalNAc-alpha1,3-Galalpha-D-GalNAc-(1->3)-D-Galalpha-D-GalpNAc-(1->3)-D-GalpCHEBI:60246alpha-D-N-acetylgalactosaminyl-(1->3)-D-galactose3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-D-galactopyranose
Molecular Weight
395.040
Molecular Weight
428.47
Molecular Formula
C10H15N5O8P2
Molecular Formula
C24H28O7
Molecular Formula
C14H25NO11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.581