IngredientID 39696
1-o-beta-d-glucopyranosyl-(2s,3r,4 e,8z)-2-n-(2'-hydroxydocosanoyl)eicosasphinga-4,8-dienine
C12H6Cl6O2
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39696
- Core Entity Id
- 75794
- Source Entity Count
- 1
- Preferred Name
- 1-o-beta-d-glucopyranosyl-(2s,3r,4 e,8z)-2-n-(2'-hydroxydocosanoyl)eicosasphinga-4,8-dienine
- Name En
- Pubchem Id
- 71771749
- Smiles Canonical
- C12C3C(C(C1=O)C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl
- Molecular Formula
- C12H6Cl6O2
- Molecular Weight
- 394.8960
- Inchikey
- PRGKTAHLUABTPM-LRWRPUHHSA-N
- Inchi
- InChI=1S/C12H6Cl6O2/c13-8-9(14)11(16)4-2-5(19)1(6-7(2)20-6)3(4)10(8,15)12(11,17)18/h1-4,6-7H/t1-,2-,3-,4+,6+,7+,10-,11+/m1/s1
- Isomeric Smiles
- [C@@H]12[C@@H]3[C@H]([C@H](C1=O)[C@H]4[C@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl
- Cas Id
- Ob Score
- Mol Logp
- 3.6604
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-O--beta-D-Glucopyranosyl-(2S,3R,4E,8Z)-2-N-(2'-hydroxydocosano-yl) eicosasphinga-4,8-dienine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-o-beta-d-glucopyranosyl-(2s,3r,4 e,8z)-2-n-(2'-hydroxydocosanoyl)eicosasphinga-4,8-dienine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-o-beta-d-glucopyranosyl-(2s,3r,4 e,8z)-2-n-(2'-hydroxydocosanoyl)eicosasphinga-4,8-dienine
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-O--beta-D-Glucopyranosyl-(2S,3R,4E,8Z)-2-N-(2'-hydroxydocosano-yl) eicosasphinga-4,8-dienine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002850
Tcmid
8667
Pub Chem
71771749
Etcm Ingredient
1-O--beta-D-Glucopyranosyl-(2S,3R,4E,8Z)-2-N-(2'-hydroxydocosano-yl) eicosasphinga-4,8-dienine
Itcmdb Generated
ITX-INGREDIENT-2B83BFE75E12
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H6Cl6O2/c13-8-9(14)11(16)4-2-5(19)1(6-7(2)20-6)3(4)10(8,15)12(11,17)18/h1-4,6-7H/t1-,2-,3-,4+,6+,7+,10-,11+/m1/s1
Mol Wt
394.896
Mol Log P
3.660400000000001
In Ch Ikey
PRGKTAHLUABTPM-LRWRPUHHSA-N
Num Hdonors
0
Drug Likeness
0.356
Num Hacceptors
2
Isomeric Smiles
[C@@H]12[C@@H]3[C@H]([C@H](C1=O)[C@H]4[C@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl
Canonical Smiles
C12C3C(C(C1=O)C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl
Molecular Weight
825.670
Molecular Formula
C48H91NO9
Molecular Formula
C12H6Cl6O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.018