Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42812
- Core Entity Id
- 85823
- Source Entity Count
- 1
- Preferred Name
- digalactosyldiacylglycerol
- Name En
- Pubchem Id
- 162830062
- Smiles Canonical
- CCCCCCCCCCCCCCOC[C@@H](CO[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)OCCCCCCCCCCCC
- Molecular Formula
- C41H80O13
- Molecular Weight
- 781.0000
- Inchikey
- XBNMIZCKYXAGFZ-RJTKQHAESA-N
- Inchi
- InChI=1S/C41H80O13/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-49-28-31(50-26-24-22-20-18-14-12-10-8-6-4-2)29-51-40-39(48)37(46)35(44)33(54-40)30-52-41-38(47)36(45)34(43)32(27-42)53-41/h31-48H,3-30H2,1-2H3/t31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 7.0000
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 34
- Drug Likeness
- Polar Surface Area
- 197.0000
- Molecular Volume
- 579.0000
- Alogp
- 7.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
digalactosyldiacylglycerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
digalactosyldiacylglycerol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN009310
Etcm Ingredient
digalactosyldiacylglycerol
Itcmdb Generated
ITX-INGREDIENT-173B3B0F1ECFITX-INGREDIENT-56339FBD7314
Attributes
Merged source attributes and domain-specific metadata.
Alog P
7
Smiles
[C@@]1([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@]1([H])OC([H])([H])[C@]([H])(C([H])([H])O
C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])C([H])([
H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
37 Flag
37
C Count
41
N Count
0
O Count
13
P Count
0
S Count
0
Tcm Name
昆布
Tcm Name2
Laminaria japonica
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/昆布/Laminaria japonica/structure/digalactosyldiacylglycerol.mol2
Tcm Name En
KUI BU
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Num H Donors
7
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Num H Acceptors
13
Molecular Weight
780.560
Molecular Volume
579
Molecular Weight
781
Molecular Formula
C41H80O13
Molecular Formula
C41H80O13
Num Rotatable Bonds
34
Molecular Polar Surface Area
197
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.045