IngredientID 4690
3-Methylbut-2-enoyl-1-O-β-D-glucopyranosyl-β-D-apiofuranoside
C16H26O11
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4690
- Core Entity Id
- 8403
- Source Entity Count
- 1
- Preferred Name
- 3-methylbut-2-enoyl-1-o-beta-d-glucopyranosyl-beta-d-apiofuranoside
- Name En
- 3-Methylbut-2-enoyl-1-O-β-D-glucopyranosyl-β-D-apiofuranoside
- Pubchem Id
- 101192857
- Smiles Canonical
- CC(=CC(=O)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)C
- Molecular Formula
- C16H26O11
- Molecular Weight
- 394.3730
- Inchikey
- MVLVZZLLWUAMRM-XROHXPFNSA-N
- Inchi
- InChI=1S/C16H26O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h3,8,10-15,17,19-23H,4-6H2,1-2H3/t8-,10-,11+,12-,13+,14+,15-,16-/m1/s1
- Isomeric Smiles
- CC(=CC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- -3.2394
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-methylbut-2-enoyl-1-o-beta-d-glucopyranosyl-beta-d-apiofuranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methylbut-2-enoyl-1-o-beta-d-glucopyranosyl-beta-d-apiofuranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
467242-32-6
Role
alias
Source
HERB_v2
Preferred
No
Name
467242-32-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501154027
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501154027
Role
alias
Source
itcmdb_public
Preferred
No
Name
I(2)-D-Glucopyranose, 6-O-D-apio-I(2)-D-furanosyl-, 1-(3-methyl-2-butenoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
I(2)-D-Glucopyranose, 6-O-D-apio-I(2)-D-furanosyl-, 1-(3-methyl-2-butenoate)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
467242-32-6DTXSID501154027I(2)-D-Glucopyranose, 6-O-D-apio-I(2)-D-furanosyl-, 1-(3-methyl-2-butenoate)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008910
Tcmid
14171
Pub Chem
101192857
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H26O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h3,8,10-15,17,19-23H,4-6H2,1-2H3/t8-,10-,11+,12-,13+,14+,15-,16-/m1/s1
Mol Wt
394.373
Mol Log P
-3.239399999999995
In Ch Ikey
MVLVZZLLWUAMRM-XROHXPFNSA-N
Num Hdonors
6
Drug Likeness
0.197
Num Hacceptors
11
Isomeric Smiles
CC(=CC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O)C
Canonical Smiles
CC(=CC(=O)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)C
Herb Alias Names
DTXSID501154027I(2)-D-Glucopyranose, 6-O-D-apio-I(2)-D-furanosyl-, 1-(3-methyl-2-butenoate)467242-32-6
Molecular Formula
C16H26O11
Num Rotatable Bonds
6