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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23294
- Core Entity Id
- 29076
- Source Entity Count
- 1
- Preferred Name
- Juglanoside a
- Name En
- Pubchem Id
- 21577027
- Smiles Canonical
- C1CC(=O)C2=CC=CC=C2C1OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C16H20O7
- Molecular Weight
- 324.3290
- Inchikey
- RRWGQAMZCVWION-RCZWDNKTSA-N
- Inchi
- InChI=1S/C16H20O7/c17-7-12-13(19)14(20)15(21)16(23-12)22-11-6-5-10(18)8-3-1-2-4-9(8)11/h1-4,11-17,19-21H,5-7H2/t11-,12+,13+,14-,15+,16+/m0/s1
- Isomeric Smiles
- C1CC(=O)C2=CC=CC=C2[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4793
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Juglanoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juglanoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Juglanoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
juglanoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxytetralin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxytetralin-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2281751
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2281751
Role
alias
Source
itcmdb_public
Preferred
No
Name
TETRALONE-4-O-BETA-D-GLUCOPYRANOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
TETRALONE-4-O-BETA-D-GLUCOPYRANOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxytetralin-1-oneCHEMBL2281751TETRALONE-4-O-BETA-D-GLUCOPYRANOSIDE
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031576
Npass
NPC27712
Tcmid
11895
Pub Chem
21577027
Tcmbank
TCMBANKIN039627
Etcm Ingredient
Juglanoside A
Itcmdb Generated
ITX-INGREDIENT-9BF58CADEE5F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H20O7/c17-7-12-13(19)14(20)15(21)16(23-12)22-11-6-5-10(18)8-3-1-2-4-9(8)11/h1-4,11-17,19-21H,5-7H2/t11-,12+,13+,14-,15+,16+/m0/s1
Mol Wt
324.329
Smiles
C1CC(=O)C2=CC=CC=C2C1OC3C(C(C(C(O3)CO)O)O)O
Mol Log P
-0.4793000000000001
In Ch Ikey
RRWGQAMZCVWION-RCZWDNKTSA-N
Mol2 Path
/TCM_database/2007_3d_all/11898.mol2
Reference
4285
Num Hdonors
4
Drug Likeness
0.593
Num Hacceptors
7
Isomeric Smiles
C1CC(=O)C2=CC=CC=C2[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
C1CC(=O)C2=CC=CC=C2C1OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
CHEMBL2281751TETRALONE-4-O-BETA-D-GLUCOPYRANOSIDE(4S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxytetralin-1-one
Molecular Weight
324.120
Molecular Weight
324.32 g/mol
Molecular Formula
C16H20O7
Molecular Formula
C16H20O7
Molecular Formula
C16H20O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.593