ITCMDBv1
IngredientID 44359

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

C51H84O15

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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
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
44359
Core Entity Id
87370
Source Entity Count
1
Preferred Name
(2S)-1-O-linolenoyl-2-O-linolenoyl-3-O-[alpha-D-galactopyranosyl-(1''-6')-bata-D-galactopyranosyl]glycerol
Name En
Pubchem Id
162866982
Smiles Canonical
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[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)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Molecular Formula
C51H84O15
Molecular Weight
937.0000
Inchikey
KDYAPQVYJXUQNY-QPSCGBILSA-N
Inchi
InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45-,46-,47+,48-,49-,50-,51+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
8.0000
Num H Donors
7
Num H Acceptors
15
Num Rotatable Bonds
38
Drug Likeness
Polar Surface Area
231.0000
Molecular Volume
666.0000
Alogp
8.0000

Names

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

Name
(2S)-1-O-linolenoyl-2-O-linolenoyl-3-O-[alpha-D-galactopyranosyl-(1''-6')-bata-D-galactopyranosyl]glycerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-1-O-linolenoyl-2-O-linolenoyl-3-O-[alpha-D-galactopyranosyl-(1''-6')-bata-D-galactopyranosyl]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
TCMBANKIN014762
Etcm Ingredient
(2S)-1-O-linolenoyl-2-O-linolenoyl-3-O-[alpha-D-galactopyranosyl-(1''-6')-bata-D-galactopyranosyl]glycerol
Itcmdb Generated
ITX-INGREDIENT-66E8D992D456ITX-INGREDIENT-75DA452EA44C

Attributes

Merged source attributes and domain-specific metadata.

Alog P
8
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])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([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])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])[H])O2)[C@]([H])(O[H])[C@]1([H])O[H]
37 Flag
37
C Count
51
N Count
0
O Count
15
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-linolenoyl-2-O-linolenoyl-3-O-[alpha-D-galactopyranosyl-(1''-6')-bata-D-galactopyranosyl]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
7
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Num H Acceptors
15
Molecular Weight
936.580
Molecular Volume
666
Molecular Weight
937
Molecular Formula
C51H84O15
Molecular Formula
C51H84O15
Num Rotatable Bonds
38
Molecular Polar Surface Area
231
Fda Maximum Daily Dose (Fdamdd)
0.042
Quantitative Estimate Of Drug Likeness（Qed）
0.021