ITCMDBv1
IngredientID 42597

(2S)-1-O-palmitoyl-2-O-palmitoyl-3-O-[alpha-D-galactopyranosyl-(1''-6')-(3''-O-palmitoyl)-bata-D-galactopyran-osyl]glycerol

C63H118O16

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Relationship Network

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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
42597
Core Entity Id
85608
Source Entity Count
1
Preferred Name
(2S)-1-O-palmitoyl-2-O-palmitoyl-3-O-[alpha-D-galactopyranosyl-(1''-6')-(3''-O-palmitoyl)-bata-D-galactopyran-osyl]glycerol
Name En
Pubchem Id
163039050
Smiles Canonical
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Molecular Formula
C63H118O16
Molecular Weight
1132.0000
Inchikey
JRWOLNKAGPQJTH-OTNZVLRISA-N
Inchi
InChI=1S/C63H118O16/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-53(65)73-47-50(76-54(66)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-74-62-59(71)58(70)56(68)52(78-62)49-75-63-60(72)61(57(69)51(46-64)77-63)79-55(67)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h50-52,56-64,68-72H,4-49H2,1-3H3/t50-,51-,52-,56-,57+,58+,59-,60-,61-,62-,63+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
16.0000
Num H Donors
6
Num H Acceptors
16
Num Rotatable Bonds
56
Drug Likeness
Polar Surface Area
237.0000
Molecular Volume
850.0000
Alogp
16.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(2S)-1-O-palmitoyl-2-O-palmitoyl-3-O-[alpha-D-galactopyranosyl-(1''-6')-(3''-O-palmitoyl)-bata-D-galactopyran-osyl]glycerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-1-O-palmitoyl-2-O-palmitoyl-3-O-[alpha-D-galactopyranosyl-(1''-6')-(3''-O-palmitoyl)-bata-D-galactopyran-osyl]glycerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
枸杞
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lycium barbarum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

枸杞Lycium barbarum13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN008503
Etcm Ingredient
(2S)-1-O-palmitoyl-2-O-palmitoyl-3-O-[alpha-D-galactopyranosyl-(1''-6')-(3''-O-palmitoyl)-bata-D-galactopyran-osyl]glycerol
Itcmdb Generated
ITX-INGREDIENT-05AEFC705440ITX-INGREDIENT-2D48C1EB7D35

Attributes

Merged source attributes and domain-specific metadata.

Alog P
16
Smiles
[C@@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@]([H])(OC([H])([H])[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])OC([H])([H])[C@]([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])([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])O2)[C@]([H])(O[H])[C@]1([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]
37 Flag
37
C Count
63
N Count
0
O Count
16
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-palmitoyl-3-O-[alpha-D-galactopyranosyl-(1''-6')-(3''-O-palmitoyl)-bata-D-galactopyran-osyl]glycerol.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
6
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Num H Acceptors
16
Molecular Weight
1130.840
Molecular Volume
850
Molecular Weight
1132
Molecular Formula
C63H118O16
Molecular Formula
C63H118O16
Num Rotatable Bonds
56
Molecular Polar Surface Area
237
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.019