IngredientID 4827
3-o-alpha-l-arabinopyranosyl-(1→6)-beta-d-gluco-pyranoside of butyl(3r)-hydroxybutanoate
C19H34O12
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4827
- Core Entity Id
- 8557
- Source Entity Count
- 1
- Preferred Name
- 3-o-alpha-l-arabinopyranosyl-(1→6)-beta-d-gluco-pyranoside of butyl(3r)-hydroxybutanoate
- Name En
- Pubchem Id
- 25080004
- Smiles Canonical
- CCCCOC(=O)CC(C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O
- Molecular Formula
- C19H34O12
- Molecular Weight
- 454.4690
- Inchikey
- MLIAQAVEASULJH-UYQTUCCPSA-N
- Inchi
- InChI=1S/C19H34O12/c1-3-4-5-27-12(21)6-9(2)30-19-17(26)15(24)14(23)11(31-19)8-29-18-16(25)13(22)10(20)7-28-18/h9-11,13-20,22-26H,3-8H2,1-2H3/t9-,10+,11-,13+,14-,15+,16-,17-,18+,19-/m1/s1
- Isomeric Smiles
- CCCCOC(=O)C[C@@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.6119
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O--alpha-L-Arabinopyranosyl-(1->6)--beta-D-glucopyranoside of butyl (3R)-hydroxybutanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-o-alpha-l-arabinopyranosyl-(1→6)-beta-d-gluco-pyranoside of butyl(3r)-hydroxybutanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-alpha-l-arabinopyranosyl-(1→6)-beta-d-gluco-pyranoside of butyl(3r)-hydroxybutanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3-O--alpha-L-Arabinopyranosyl-(1->6)--beta-D-glucopyranoside of butyl (3R)-hydroxybutanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009065
Tcmid
1567
Pub Chem
25080004
Etcm Ingredient
3-O--alpha-L-Arabinopyranosyl-(1->6)--beta-D-glucopyranoside of butyl (3R)-hydroxybutanoate
Itcmdb Generated
ITX-INGREDIENT-0D4F0B3960CA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H34O12/c1-3-4-5-27-12(21)6-9(2)30-19-17(26)15(24)14(23)11(31-19)8-29-18-16(25)13(22)10(20)7-28-18/h9-11,13-20,22-26H,3-8H2,1-2H3/t9-,10+,11-,13+,14-,15+,16-,17-,18+,19-/m1/s1
Mol Wt
454.4690000000001
Mol Log P
-2.611899999999995
In Ch Ikey
MLIAQAVEASULJH-UYQTUCCPSA-N
Num Hdonors
6
Drug Likeness
0.149
Num Hacceptors
12
Isomeric Smiles
CCCCOC(=O)C[C@@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O
Canonical Smiles
CCCCOC(=O)CC(C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O
Molecular Weight
454.210
Molecular Formula
C19H34O12
Molecular Formula
C19H34O12
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.149