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
- 18655
- Core Entity Id
- 23912
- Source Entity Count
- 1
- Preferred Name
- Ethane-1,2-diol 1-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 44147470
- Smiles Canonical
- CC1CO1.C(CO)O.C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
- Molecular Formula
- C17H34O14
- Molecular Weight
- 462.4450
- Inchikey
- XXJMYBKCYOPRIM-JAGAKDGPSA-N
- Inchi
- InChI=1S/C12H22O11.C3H6O.C2H6O2/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;1-3-2-4-3;3-1-2-4/h4-11,13-20H,1-3H2;3H,2H2,1H3;3-4H,1-2H2/t4-,5-,6-,7-,8+,9-,10+,11-,12-;;/m1../s1
- Isomeric Smiles
- CC1CO1.C(CO)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -6.0195
- Num H Donors
- 10
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethane-1,2-diol 1-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ethane-1,2-diol 1-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethane-1,2-diol 1-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
XXJMYBKCYOPRIM-JAGAKDGPSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
XXJMYBKCYOPRIM-JAGAKDGPSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ethane-1,2-diol 1-O--beta-D-glucopyranosideXXJMYBKCYOPRIM-JAGAKDGPSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025827
Tcmid
7388
Pub Chem
44147470
Etcm Ingredient
Ethane-1,2-diol 1-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-34A235C8F0E1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H22O11.C3H6O.C2H6O2/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;1-3-2-4-3;3-1-2-4/h4-11,13-20H,1-3H2;3H,2H2,1H3;3-4H,1-2H2/t4-,5-,6-,7-,8+,9-,10+,11-,12-;;/m1../s1
Mol Wt
462.4450000000002
Mol Log P
-6.019499999999989
In Ch Ikey
XXJMYBKCYOPRIM-JAGAKDGPSA-N
Num Hdonors
10
Drug Likeness
0.165
Num Hacceptors
14
Isomeric Smiles
CC1CO1.C(CO)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
Canonical Smiles
CC1CO1.C(CO)O.C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Herb Alias Names
XXJMYBKCYOPRIM-JAGAKDGPSA-N
Molecular Weight
224.090
Molecular Formula
C8H16O7
Molecular Formula
C17H34O14
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.341