IngredientID 1826
(2 e,8 e)-2,8-decadiene-4,6-diyne-1,10-diol 1-o-beta-d-glucopyranoside
C16H20O7
Relationship Network
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1826
- Core Entity Id
- 5217
- Source Entity Count
- 1
- Preferred Name
- (2 e,8 e)-2,8-decadiene-4,6-diyne-1,10-diol 1-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 11131140
- Smiles Canonical
- C(C=CC#CC#CC=CCOC1C(C(C(C(O1)CO)O)O)O)O
- Molecular Formula
- C16H20O7
- Molecular Weight
- 324.3290
- Inchikey
- DTDBCOVIELLDPH-YBZJWKORSA-N
- Inchi
- InChI=1S/C16H20O7/c17-9-7-5-3-1-2-4-6-8-10-22-16-15(21)14(20)13(19)12(11-18)23-16/h5-8,12-21H,9-11H2/b7-5+,8-6+/t12-,13-,14+,15-,16-/m1/s1
- Isomeric Smiles
- C(/C=C/C#CC#C/C=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.0856
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2 e,8 e)-2,8-decadiene-4,6-diyne-1,10-diol 1-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2 e,8 e)-2,8-decadiene-4,6-diyne-1,10-diol 1-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2E,8E)-2,8-Decadiene-4,6-diyne-1,10-diol 1-O--beta-D-glucopyra-noside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(2E,8E)-2,8-Decadiene-4,6-diyne-1,10-diol 1-O--beta-D-glucopyra-noside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005575
Npass
NPC126496
Tcmid
4817
Sym Map
SMIT14913
Pub Chem
11131140
Etcm Ingredient
(2E,8E)-2,8-Decadiene-4,6-diyne-1,10-diol 1-O--beta-D-glucopyra-noside
Itcmdb Generated
ITX-INGREDIENT-ACEE8999801B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H20O7/c17-9-7-5-3-1-2-4-6-8-10-22-16-15(21)14(20)13(19)12(11-18)23-16/h5-8,12-21H,9-11H2/b7-5+,8-6+/t12-,13-,14+,15-,16-/m1/s1
Mol Wt
324.329
Mol Log P
-2.085599999999999
In Ch Ikey
DTDBCOVIELLDPH-YBZJWKORSA-N
Num Hdonors
5
Drug Likeness
0.368
Num Hacceptors
7
Isomeric Smiles
C(/C=C/C#CC#C/C=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Canonical Smiles
C(C=CC#CC#CC=CCOC1C(C(C(C(O1)CO)O)O)O)O
Molecular Weight
324.120
Molecular Formula
C16H20O7
Molecular Formula
C16H20O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.368