Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23300
- Core Entity Id
- 29082
- Source Entity Count
- 1
- Preferred Name
- Juglanoside d
- Name En
- Pubchem Id
- 21577030
- Smiles Canonical
- C1CC(=O)C2=C(C=CC(=C2C1OC3C(C(C(C(O3)CO)O)O)O)O)O
- Molecular Formula
- C16H20O9
- Molecular Weight
- 356.3270
- Inchikey
- VSTQVJRVPQBMRF-DEMYRBAOSA-N
- Inchi
- InChI=1S/C16H20O9/c17-5-10-13(21)14(22)15(23)16(25-10)24-9-4-3-7(19)11-6(18)1-2-8(20)12(9)11/h1-2,9-10,13-18,20-23H,3-5H2/t9-,10+,13+,14-,15+,16+/m0/s1
- Isomeric Smiles
- C1CC(=O)C2=C(C=CC(=C2[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0681
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Juglanoside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juglanoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Juglanoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
juglanoside d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031579
Npass
NPC250186
Tcmid
11898
Pub Chem
21577030
Tcmbank
TCMBANKIN043418
Etcm Ingredient
Juglanoside D
Itcmdb Generated
ITX-INGREDIENT-5F539CD39A80
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H20O9/c17-5-10-13(21)14(22)15(23)16(25-10)24-9-4-3-7(19)11-6(18)1-2-8(20)12(9)11/h1-2,9-10,13-18,20-23H,3-5H2/t9-,10+,13+,14-,15+,16+/m0/s1
Mol Wt
356.327
Smiles
C1CC(=O)C2=C(C=CC(=C2C1OC3C(C(C(C(O3)CO)O)O)O)O)O
Mol Log P
-1.0681
In Ch Ikey
VSTQVJRVPQBMRF-DEMYRBAOSA-N
Mol2 Path
/TCM_database/2007_3d_all/11901.mol2
Reference
4285
Num Hdonors
6
Drug Likeness
0.371
Num Hacceptors
9
Isomeric Smiles
C1CC(=O)C2=C(C=CC(=C2[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Canonical Smiles
C1CC(=O)C2=C(C=CC(=C2C1OC3C(C(C(C(O3)CO)O)O)O)O)O
Molecular Weight
356.110
Molecular Weight
356.32 g/mol
Molecular Formula
C16H20O9
Molecular Formula
C16H20O9
Molecular Formula
C16H20O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.382