Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13201
- Core Entity Id
- 17841
- Source Entity Count
- 1
- Preferred Name
- Butan-2-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 59059876
- Smiles Canonical
- CCC(C)OC1C(C(C(C(O1)CO)O)O)O
- Molecular Formula
- C10H20O6
- Molecular Weight
- 236.2640
- Inchikey
- SPMHDJVTXLHOTJ-UVRAPSHTSA-N
- Inchi
- InChI=1S/C10H20O6/c1-3-5(2)15-10-9(14)8(13)7(12)6(4-11)16-10/h5-14H,3-4H2,1-2H3/t5?,6?,7-,8+,9?,10+/m1/s1
- Isomeric Smiles
- CCC(C)O[C@@H]1C([C@H]([C@@H](C(O1)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3986
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Butan-2-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Butan-2-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butan-2-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Butan-2-O--beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019063
Tcmid
2778
Pub Chem
59059876
Etcm Ingredient
Butan-2-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-A567A9193599
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H20O6/c1-3-5(2)15-10-9(14)8(13)7(12)6(4-11)16-10/h5-14H,3-4H2,1-2H3/t5?,6?,7-,8+,9?,10+/m1/s1
Mol Wt
236.264
Mol Log P
-1.3986
In Ch Ikey
SPMHDJVTXLHOTJ-UVRAPSHTSA-N
Num Hdonors
4
Drug Likeness
0.479
Num Hacceptors
6
Isomeric Smiles
CCC(C)O[C@@H]1C([C@H]([C@@H](C(O1)CO)O)O)O
Canonical Smiles
CCC(C)OC1C(C(C(C(O1)CO)O)O)O
Molecular Weight
236.130
Molecular Formula
C10H20O6
Molecular Formula
C10H20O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.479