ITCMDBv1
IngredientID 2654

(2s)-1,2-di-o-[(9z,12z,15z)-octadeca-9,12,15-trienoyl]-3-o-beta-d-galactopyranosyl glycerol

C45H74O10

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2654
Core Entity Id
6138
Source Entity Count
1
Preferred Name
(2s)-1,2-di-o-[(9z,12z,15z)-octadeca-9,12,15-trienoyl]-3-o-beta-d-galactopyranosyl glycerol
Name En
Pubchem Id
21582567
Smiles Canonical
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC
Molecular Formula
C45H74O10
Molecular Weight
775.0770
Inchikey
QUZHZFAQJATMCA-QAZQWDDOSA-N
Inchi
InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1
Isomeric Smiles
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Cas Id
Ob Score
Mol Logp
8.4369
Num H Donors
4
Num H Acceptors
10
Num Rotatable Bonds
33
Drug Likeness
0.0290
Polar Surface Area
152.0000
Molecular Volume
571.0000
Alogp
10.0000

Names

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

Name
(2s)-1,2-di-o-[(9z,12z,15z)-octadeca-9,12,15-trienoyl]-3-o-beta-d-galactopyranosyl glycerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-1,2-di-o-[(9z,12z,15z)-octadeca-9,12,15-trienoyl]-3-o-beta-d-galactopyranosyl glycerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(9Z,9'Z,12Z,12'Z,15Z,15'Z)-(S)-3-(((2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propane-1,2-diyl bis(octadeca-9,12,15-trienoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
(9Z,9'Z,12Z,12'Z,15Z,15'Z)-(S)-3-(((2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propane-1,2-diyl bis(octadeca-9,12,15-trienoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Di-O-alpha-linolenoyl-3-O-beta-galactopyranosyl-sn-glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Di-O-alpha-linolenoyl-3-O-beta-galactopyranosyl-sn-glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
63180-02-9
Role
alias
Source
HERB_v2
Preferred
No
Name
63180-02-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 8067
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 8067
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL504351
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL504351
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901120179
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901120179
Role
alias
Source
itcmdb_public
Preferred
No
Name
Panaxcerol C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Panaxcerol C
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2582163
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2582163
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Galactopyranoside, (2S)-2,3-bis[[(9Z,12Z,15Z)-1-oxo-9,12,15-octadecatrien-1-yl]oxy]propyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Galactopyranoside, (2S)-2,3-bis[[(9Z,12Z,15Z)-1-oxo-9,12,15-octadecatrien-1-yl]oxy]propyl
Role
alias
Source
HERB_v2
Preferred
No
Name
6'-O-palmitoyl-bata-sitosterol-3-O-glucoside
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.

(9Z,9'Z,12Z,12'Z,15Z,15'Z)-(S)-3-(((2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propane-1,2-diyl bis(octadeca-9,12,15-trienoate)1,2-Di-O-alpha-linolenoyl-3-O-beta-galactopyranosyl-sn-glycerol63180-02-9CCRIS 8067CHEMBL504351DTXSID901120179Panaxcerol CSCHEMBL2582163[(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoatebeta-D-Galactopyranoside, (2S)-2,3-bis[[(9Z,12Z,15Z)-1-oxo-9,12,15-octadecatrien-1-yl]oxy]propyl6'-O-palmitoyl-bata-sitosterol-3-O-glucoside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.

Herb
HBIN006562
Npass
NPC236649
Tcmid
6427
Pub Chem
21582567
Tcmbank
TCMBANKIN013112
Etcm Ingredient
6'-O-palmitoyl-bata-sitosterol-3-O-glucoside
Itcmdb Generated
ITX-INGREDIENT-B29A3B1C0BFAITX-INGREDIENT-EBC33F42AC92

Attributes

Merged source attributes and domain-specific metadata.

Alog P
10
In Ch I
InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1
Mol Wt
775.0769999999994
Smiles
[C@@]1([H])(C([H])([H])O[H])O[C@@]([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])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
37 Flag
37
C Count
45
Mol Log P
8.43690000000001
N Count
0
O Count
10
P Count
0
S Count
0
In Ch Ikey
QUZHZFAQJATMCA-QAZQWDDOSA-N
Tcm Name
枸杞
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/枸杞/Structure/6'-O-palmitoyl-bata-sitosterol-3-O-glucoside.mol2
Num Hdonors
4
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
Drug Likeness
0.029
Num Hacceptors
10
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Isomeric Smiles
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Num H Acceptors
10
Canonical Smiles
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC
Herb Alias Names
63180-02-91,2-Di-O-alpha-linolenoyl-3-O-beta-galactopyranosyl-sn-glycerolPanaxcerol C(9Z,9'Z,12Z,12'Z,15Z,15'Z)-(S)-3-(((2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propane-1,2-diyl bis(octadeca-9,12,15-trienoate)[(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoatebeta-D-Galactopyranoside, (2S)-2,3-bis[[(9Z,12Z,15Z)-1-oxo-9,12,15-octadecatrien-1-yl]oxy]propylCCRIS 8067CHEMBL504351SCHEMBL2582163DTXSID901120179
Molecular Weight
774.530
Molecular Volume
571
Molecular Weight
775
Molecular Formula
C45H74O10
Molecular Formula
C45H74O10
Molecular Formula
C45H74O10
Num Rotatable Bonds
33
Num Rotatable Bonds
35
Molecular Polar Surface Area
152
Fda Maximum Daily Dose (Fdamdd)
0.270
Quantitative Estimate Of Drug Likeness（Qed）
0.029