Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43602
- Core Entity Id
- 86613
- Source Entity Count
- 1
- Preferred Name
- (2S)-1-O-palmitoyl-3-O-beta-D-galactopyranosyl-snglycerol
- Name En
- Pubchem Id
- 10413348
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C25H48O9
- Molecular Weight
- 493.0000
- Inchikey
- DWKQIHQQZYILDB-DISYYVGZSA-N
- Inchi
- InChI=1S/C25H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)32-17-19(27)18-33-25-24(31)23(30)22(29)20(16-26)34-25/h19-20,22-27,29-31H,2-18H2,1H3/t19-,20-,22+,23+,24-,25-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.0000
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 21
- Drug Likeness
- Polar Surface Area
- 146.0000
- Molecular Volume
- 356.0000
- Alogp
- 4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-1-O-palmitoyl-3-O-beta-D-galactopyranosyl-snglycerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-1-O-palmitoyl-3-O-beta-D-galactopyranosyl-snglycerol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN012190
Etcm Ingredient
(2S)-1-O-palmitoyl-3-O-beta-D-galactopyranosyl-snglycerol
Itcmdb Generated
ITX-INGREDIENT-BCEDEA24DF9BITX-INGREDIENT-FE92F1D1C368
Attributes
Merged source attributes and domain-specific metadata.
Alog P
4
Smiles
[C@@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@@](O[H])([H])C([H])([H])OC(=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])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]
37 Flag
37
C Count
25
N Count
0
O Count
9
P Count
0
S Count
0
Tcm Name
狗脊
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/3.祛风湿强筋骨药(5-5)/狗脊/Structure/(2S)-1-O-palmitoyl-3-O-beta-D-galactopyranosyl-snglycerol.mol2
Tcm Name En
Cibotium barometz
Level1 Name
15.祛风湿药(23-26)
Level2 Name
3.祛风湿强筋骨药(5-5)
Num H Donors
5
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and bone(sinew) strengthening medicinal
Num H Acceptors
9
Molecular Weight
492.330
Molecular Volume
356
Molecular Weight
493
Molecular Formula
C25H48O9
Molecular Formula
C25H48O9
Num Rotatable Bonds
21
Molecular Polar Surface Area
146
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.127