IngredientID 41274
(2S)-1-O-palmitoyl-2-O-linolenoyl-3-O-bata-D-galactopyranosylglycerol
C43H76O10
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: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41274
- Core Entity Id
- 84285
- Source Entity Count
- 1
- Preferred Name
- (2S)-1-O-palmitoyl-2-O-linolenoyl-3-O-bata-D-galactopyranosylglycerol
- Name En
- Pubchem Id
- 101684924
- Smiles Canonical
- CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C43H76O10
- Molecular Weight
- 753.0000
- Inchikey
- NAUNPPRXNUXMCK-FAFOYRQUSA-N
- Inchi
- InChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36-37,40-44,47-49H,3-4,6,8-10,12,14-16,19-35H2,1-2H3/b7-5-,13-11-,18-17-/t36-,37-,40+,41+,42-,43-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 10.0000
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 36
- Drug Likeness
- Polar Surface Area
- 152.0000
- Molecular Volume
- 560.0000
- Alogp
- 10.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-1-O-palmitoyl-2-O-linolenoyl-3-O-bata-D-galactopyranosylglycerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-1-O-palmitoyl-2-O-linolenoyl-3-O-bata-D-galactopyranosylglycerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN004011
Etcm Ingredient
(2S)-1-O-palmitoyl-2-O-linolenoyl-3-O-bata-D-galactopyranosylglycerol
Itcmdb Generated
ITX-INGREDIENT-715BC0354DDFITX-INGREDIENT-9641A1A15298
Attributes
Merged source attributes and domain-specific metadata.
Alog P
10
Smiles
[C@@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@]([H])(OC(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C
([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])[H])=O)C([H])([H])OC(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])C([H])([H])[H])=O)[C@]([H])(O[H])[C@@]1([H])O[H]
37 Flag
37
C Count
43
N Count
0
O Count
10
P Count
0
S Count
0
Tcm Name
枸杞
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/枸杞/Structure/(2S)-1-O-palmitoyl-2-O-linolenoyl-3-O-bata-D-galactopyranosylglycerol.mol2
Tcm Name En
Lycium barbarum
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Num H Donors
4
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Num H Acceptors
10
Molecular Weight
752.540
Molecular Volume
560
Molecular Weight
753
Molecular Formula
C43H76O10
Molecular Formula
C43H76O10
Num Rotatable Bonds
36
Molecular Polar Surface Area
152
Fda Maximum Daily Dose (Fdamdd)
0.036
Quantitative Estimate Of Drug Likeness（Qed）
0.029