Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51168
- Core Entity Id
- 94179
- Source Entity Count
- 1
- Preferred Name
- (8r)-9-hydroxycuminyl β-d-glucopyranoside
- Name En
- Pubchem Id
- 85358202
- Smiles Canonical
- CC(CO)c1ccc(COC2OC(CO)C(O)C(O)C2O)cc1
- Molecular Formula
- C16H24O7
- Molecular Weight
- 328.1500
- Inchikey
- YAYSGPJTOXZMMG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H24O7/c1-9(6-17)11-4-2-10(3-5-11)8-22-16-15(21)14(20)13(19)12(7-18)23-16/h2-5,9,12-21H,6-8H2,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.8000
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 120.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(8R)-9-Hydroxycuminyl β-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(8r)-9-hydroxycuminyl β-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN037243
Etcm Ingredient
(8R)-9-Hydroxycuminyl β-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-41DEE314EEF4
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC(CO)C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O
Mol2 Path
/TCM_database/2007_3d_all/09951.mol2
Reference
4243
Molecular Weight
328.150
Molecular Formula
C16H24O7
Molecular Formula
C16H24O7
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.459