ITCMDBv1
IngredientID 1800

(2e)-2,6-dimethyl-2,5-heptadienoicacidbeta-d-glucopyranosyl ester

C15H24O7

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1800
Core Entity Id
5188
Source Entity Count
1
Preferred Name
(2e)-2,6-dimethyl-2,5-heptadienoicacidbeta-d-glucopyranosyl ester
Name En
Pubchem Id
101022925
Smiles Canonical
CC(=CCC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C
Molecular Formula
C15H24O7
Molecular Weight
316.3500
Inchikey
BHPXBBXWEPCSOK-OIZISVETSA-N
Inchi
InChI=1S/C15H24O7/c1-8(2)5-4-6-9(3)14(20)22-15-13(19)12(18)11(17)10(7-16)21-15/h5-6,10-13,15-19H,4,7H2,1-3H3/b9-6+/t10-,11-,12+,13-,15+/m1/s1
Isomeric Smiles
CC(=CC/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C
Cas Id
Ob Score
Mol Logp
-0.3679
Num H Donors
4
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.3110
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(2e)-2,6-dimethyl-2,5-heptadienoicacidbeta-d-glucopyranosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2e)-2,6-dimethyl-2,5-heptadienoicacidbeta-d-glucopyranosyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
261949-43-3
Role
alias
Source
HERB_v2
Preferred
No
Name
261949-43-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701192483
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701192483
Role
alias
Source
itcmdb_public
Preferred
No
Name
I(2)-D-Glucopyranose, 1-[(2E)-2,6-dimethyl-2,5-heptadienoate]
Role
alias
Source
HERB_v2
Preferred
No
Name
I(2)-D-Glucopyranose, 1-[(2E)-2,6-dimethyl-2,5-heptadienoate]
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

261949-43-3DTXSID701192483I(2)-D-Glucopyranose, 1-[(2E)-2,6-dimethyl-2,5-heptadienoate]

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005543
Tcmid
6354
Pub Chem
101022925

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C15H24O7/c1-8(2)5-4-6-9(3)14(20)22-15-13(19)12(18)11(17)10(7-16)21-15/h5-6,10-13,15-19H,4,7H2,1-3H3/b9-6+/t10-,11-,12+,13-,15+/m1/s1
Mol Wt
316.35
Mol Log P
-0.3678999999999999
In Ch Ikey
BHPXBBXWEPCSOK-OIZISVETSA-N
Num Hdonors
4
Drug Likeness
0.311
Num Hacceptors
7
Isomeric Smiles
CC(=CC/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C
Canonical Smiles
CC(=CCC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C
Herb Alias Names
DTXSID701192483I(2)-D-Glucopyranose, 1-[(2E)-2,6-dimethyl-2,5-heptadienoate]261949-43-3
Molecular Formula
C15H24O7
Num Rotatable Bonds
5