ITCMDBv1
IngredientID 34491

Tangshenoside

C29H42O18

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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34491
Core Entity Id
41533
Source Entity Count
1
Preferred Name
Tangshenoside
Name En
Pubchem Id
14135589
Smiles Canonical
CC(CC(=O)O)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula
C29H42O18
Molecular Weight
678.6370
Inchikey
ABKPQICIFGNRAA-FPFGLZQYSA-N
Inchi
InChI=1S/C29H42O18/c1-29(9-18(32)33,47-28-25(40)23(38)21(36)17(12-31)45-28)10-19(34)43-6-4-5-13-7-14(41-2)26(15(8-13)42-3)46-27-24(39)22(37)20(35)16(11-30)44-27/h4-5,7-8,16-17,20-25,27-28,30-31,35-40H,6,9-12H2,1-3H3,(H,32,33)/b5-4+/t16-,17-,20-,21-,22+,23+,24-,25-,27+,28+,29+/m1/s1
Isomeric Smiles
C[C@](CC(=O)O)(CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
117278-74-7
Ob Score
23.5750
Mol Logp
-3.1211
Num H Donors
9
Num H Acceptors
17
Num Rotatable Bonds
15
Drug Likeness
0.0830
Polar Surface Area
272.0000
Molecular Volume
428.0000
Alogp
-2.0000

Names

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

Name
Tangshenoside I_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tangshenoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tangshenoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tangshenoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tangshenoside I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tangshenoside I_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tangshenoside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tangshenoside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tangshenoside i_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tangshenoside i_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tangshenoside I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tangshenoside I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
tangshenoside I_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
党蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
川党参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN DANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Codonopsis tangshen
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Codonopsis pilosula
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Szechwan Tangshen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.BETA.-D-GLUCOPYRANOSIDE, 4-((1E)-3-((3S)-4-CARBOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHYL-1-OXOBUTOXY)-1-PROPEN-1-YL)-2,6-DIMETHOXYPHENYL
Role
alias
Source
HERB_v2
Preferred
No
Name
.BETA.-D-GLUCOPYRANOSIDE, 4-((1E)-3-((3S)-4-CARBOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHYL-1-OXOBUTOXY)-1-PROPEN-1-YL)-2,6-DIMETHOXYPHENYL
Role
alias
Source
itcmdb_public
Preferred
No
Name
.BETA.-D-GLUCOPYRANOSIDE, 4-((1E)-3-((3S)-4-CARBOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHYL-1-OXOBUTOXY)-1-PROPENYL)-2,6-DIMETHOXYPHENYL
Role
alias
Source
itcmdb_public
Preferred
No
Name
.BETA.-D-GLUCOPYRANOSIDE, 4-((1E)-3-((3S)-4-CARBOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHYL-1-OXOBUTOXY)-1-PROPENYL)-2,6-DIMETHOXYPHENYL
Role
alias
Source
HERB_v2
Preferred
No
Name
117278-74-7
Role
alias
Source
TCMBank
Preferred
No
Name
117278-74-7
Role
alias
Source
HERB_v2
Preferred
No
Name
117278-74-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
9WKT543Z4X
Role
alias
Source
itcmdb_public
Preferred
No
Name
9WKT543Z4X
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1O5UVU
Role
alias
Source
TCMBank
Preferred
No
Name
AK687051
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032945999
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040762392
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762392
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0159371
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0159371
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101045680
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101045680
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9317
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9317
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-31084
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-31084
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tangshenoside I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tangshenoside I
Role
alias
Source
HERB_v2
Preferred
No
Name
Tangshenoside I
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranoside, 4-(3-(4-carboxy-3-(beta-D-glucopyranosyloxy)-3-methyl-1-oxobutoxy)-1-propenyl)-2,6-dimethoxyphenyl, (S-(E))-
Role
alias
Source
TCMBank
Preferred
No
Name
tangshenoside
Role
alias
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
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Tangshenoside I_QtTangshenoside I党蔘川党参CHUAN DANG SHENCodonopsis tangshenCodonopsis pilosulaSzechwan Tangshen.BETA.-D-GLUCOPYRANOSIDE, 4-((1E)-3-((3S)-4-CARBOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHYL-1-OXOBUTOXY)-1-PROPEN-1-YL)-2,6-DIMETHOXYPHENYL.BETA.-D-GLUCOPYRANOSIDE, 4-((1E)-3-((3S)-4-CARBOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHYL-1-OXOBUTOXY)-1-PROPENYL)-2,6-DIMETHOXYPHENYL117278-74-75-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid9WKT543Z4XAC1O5UVUAK687051AKOS032945999AKOS040762392CS-0159371DTXSID101045680HY-N9317MS-31084beta-D-Glucopyranoside, 4-(3-(4-carboxy-3-(beta-D-glucopyranosyloxy)-3-methyl-1-oxobutoxy)-1-propenyl)-2,6-dimethoxyphenyl, (S-(E))-13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
117278-74-7
Herb
HBIN045473HBIN045474HBIN045479
Npass
NPC310437
Tcmid
2065623831
Tcmsp
MOL008379MOL008380
Sym Map
SMIT09682SMIT09683SMIT17847SMIT18444
Tcm Id
652653
Pub Chem
141355896441191
Tcmbank
TCMBANKIN009629TCMBANKIN048371TCMBANKIN052505TCMBANKIN059315
Etcm Ingredient
tangshenoside I
Itcmdb Generated
ITX-INGREDIENT-24D9E8632EC1ITX-INGREDIENT-6B801E10516DITX-INGREDIENT-E541052F4493

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
-2
In Ch I
InChI=1S/C29H42O18/c1-29(9-18(32)33,47-28-25(40)23(38)21(36)17(12-31)45-28)10-19(34)43-6-4-5-13-7-14(41-2)26(15(8-13)42-3)46-27-24(39)22(37)20(35)16(11-30)44-27/h4-5,7-8,16-17,20-25,27-28,30-31,35-40H,6,9-12H2,1-3H3,(H,32,33)/b5-4+/t16-,17-,20-,21-,22+,23+,24-,25-,27+,28+,29+/m1/s1
Mol Wt
678.6370000000004
Smiles
CC(CC(=O)O)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC)OC3C(C(C(C(O3)CO)O)O)Oc1(OC([H])([H])[H])c([H])c(\C([H])=C([H])/C([H])([H])OC(=O)C([H])([H])[C@](C([H])([H])[H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)C([H])([H])C(=O)O[H]) c([H])c(OC([H])([H])[H])c1O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3c1([H])c(OC([H])([H])[H])c(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c(OC([H])([H])[H])c([H])c1\C([H])=C([H])\C([H])([H])OC(=O)C([H])([H])[C@](C([H])([H])[C@ ]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])(C([H])([H])[H])C([H])([H])C(=O)O[H]
37 Flag
37
C Count
30
Mol Log P
-3.121099999999992
N Count
0
O Count
17
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
ABKPQICIFGNRAA-FPFGLZQYSA-N
Ob Score
23.57523.5754523.575450484.9348845854.9348854.935
Suppress
01
Tcm Name
党蔘川党参
Tcm Name2
CHUAN DANG SHENCodonopsis tangshen
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/党蔘/Codonopsis tangshen/structure/tangshenoside I.mol2/TCM_database/2003_3d_all/8051.mol2
Reference
2, 660, 5508
Num Hdonors
9
Tcm Name En
Codonopsis pilosulaSzechwan Tangshen
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
9
Drug Likeness
0.083
Num Hacceptors
17
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Isomeric Smiles
C[C@](CC(=O)O)(CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecule Weight
354.39678.71
Num H Acceptors
17
Canonical Smiles
CC(CC(=O)O)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
Tangshenoside I117278-74-79WKT543Z4XDTXSID101045680HY-N9317AKOS040762392MS-31084CS-0159371.BETA.-D-GLUCOPYRANOSIDE, 4-((1E)-3-((3S)-4-CARBOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHYL-1-OXOBUTOXY)-1-PROPEN-1-YL)-2,6-DIMETHOXYPHENYL.BETA.-D-GLUCOPYRANOSIDE, 4-((1E)-3-((3S)-4-CARBOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHYL-1-OXOBUTOXY)-1-PROPENYL)-2,6-DIMETHOXYPHENYL
Molecular Weight
678.240
Molecular Volume
428
Molecular Weight
677678.63
Molecular Formula
C29H42O18
Molecular Formula
C29H42O18C30H44O17
Molecular Formula
C29H42O18
Num Rotatable Bonds
15
Link Ingredient Id
9682.0
Num Rotatable Bonds
16
Molecular Polar Surface Area
272
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.083