Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8992
- Core Entity Id
- 13161
- Source Entity Count
- 1
- Preferred Name
- (8r)-9-hydroxycuminyl beta-d-glucopyranoside
- Name En
- Pubchem Id
- 10991073
- Smiles Canonical
- CC(CO)C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C16H24O7
- Molecular Weight
- 328.3610
- Inchikey
- YAYSGPJTOXZMMG-PQZGBVCXSA-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/t9-,12+,13+,14-,15+,16+/m0/s1
- Isomeric Smiles
- C[C@@H](CO)C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.9011
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(8R)-9-Hydroxycuminyl -beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(8r)-9-hydroxycuminyl beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(8r)-9-hydroxycuminyl beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(8R)-9-Hydroxycuminyl -beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013895
Tcmid
9950
Pub Chem
10991073
Etcm Ingredient
(8R)-9-Hydroxycuminyl -beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-A04CEDD5071D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
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/t9-,12+,13+,14-,15+,16+/m0/s1
Mol Wt
328.361
Mol Log P
-0.9010999999999996
In Ch Ikey
YAYSGPJTOXZMMG-PQZGBVCXSA-N
Num Hdonors
5
Drug Likeness
0.459
Num Hacceptors
7
Isomeric Smiles
C[C@@H](CO)C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
CC(CO)C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O
Molecular Weight
344.150
Molecular Formula
C16H24O8
Molecular Formula
C16H24O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.355