ITCMDBv1
IngredientID 22984

Isoscoparin 2''-o-(6'''-(e)-coumaroyl)glucoside-4'-o-glucoside

C43H48O23

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22984
Core Entity Id
28735
Source Entity Count
1
Preferred Name
Isoscoparin 2''-o-(6'''-(e)-coumaroyl)glucoside-4'-o-glucoside
Name En
Pubchem Id
102587840
Smiles Canonical
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
Molecular Formula
C43H48O23
Molecular Weight
932.8340
Inchikey
YTXCWPMKGDLVHS-MWDNGEBLSA-N
Inchi
InChI=1S/C43H48O23/c1-59-23-10-17(5-8-21(23)63-42-38(57)35(54)31(50)26(14-45)64-42)22-11-19(47)29-24(61-22)12-20(48)30(34(29)53)40-41(37(56)32(51)25(13-44)62-40)66-43-39(58)36(55)33(52)27(65-43)15-60-28(49)9-4-16-2-6-18(46)7-3-16/h2-12,25-27,31-33,35-46,48,50-58H,13-15H2,1H3/b9-4+/t25-,26-,27-,31-,32-,33-,35+,36+,37+,38-,39-,40+,41-,42-,43+/m1/s1
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-2.6325
Num H Donors
13
Num H Acceptors
23
Num Rotatable Bonds
13
Drug Likeness
0.0480
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Isoscoparin 2''-O-(6'''-(E)-coumaroyl)glucoside-4'-O-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoscoparin 2''-O-(6'''-(E)-coumaroyl)glucoside-4'-O-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoscoparin 2''-o-(6'''-(e)-coumaroyl)glucoside-4'-o-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoscoparin 2''-o-(6'''-(e)-coumaroyl)glucoside-4'-o-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄瓜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG GUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cucumber
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

黄瓜HUANG GUACucumber

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031227
Npass
NPC81114
Tcmid
11698
Pub Chem
102587840
Tcmbank
TCMBANKIN039450
Etcm Ingredient
Isoscoparin 2''-O-(6'''-(E)-coumaroyl)glucoside-4'-O-glucoside
Itcmdb Generated
ITX-INGREDIENT-957E63676886

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C43H48O23/c1-59-23-10-17(5-8-21(23)63-42-38(57)35(54)31(50)26(14-45)64-42)22-11-19(47)29-24(61-22)12-20(48)30(34(29)53)40-41(37(56)32(51)25(13-44)62-40)66-43-39(58)36(55)33(52)27(65-43)15-60-28(49)9-4-16-2-6-18(46)7-3-16/h2-12,25-27,31-33,35-46,48,50-58H,13-15H2,1H3/b9-4+/t25-,26-,27-,31-,32-,33-,35+,36+,37+,38-,39-,40+,41-,42-,43+/m1/s1
Mol Wt
932.8340000000006
Mol Log P
-2.632499999999997
In Ch Ikey
YTXCWPMKGDLVHS-MWDNGEBLSA-N
Tcm Name
黄瓜
Tcm Name2
HUANG GUA
Mol2 Path
/TCM_database/2007_3d_all/11701.mol2
Reference
5181
Num Hdonors
13
Tcm Name En
Cucumber
Drug Likeness
0.048
Num Hacceptors
23
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
Molecular Weight
932.260
Molecular Formula
C43H48O23
Molecular Formula
C43H48O23
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.048