Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22985
- Core Entity Id
- 28736
- Source Entity Count
- 1
- Preferred Name
- Isoscoparin 2''-o-(6'''-(e)-p-coumaroyl)glucoside
- Name En
- Pubchem Id
- 21722001
- 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)O
- Molecular Formula
- C37H38O18
- Molecular Weight
- 770.6930
- Inchikey
- PLLYYRRPIIWFON-GABICUSWSA-N
- Inchi
- InChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-4+/t24-,25-,29-,30-,32+,33+,34-,35+,36-,37+/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
- Cas Id
- Ob Score
- Mol Logp
- -0.1056
- Num H Donors
- 10
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoscoparin 2''-O-(6'''-(E)-p-coumaroyl)glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoscoparin 2''-O-(6'''-(E)-p-coumaroyl)glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoscoparin 2''-o-(6'''-(e)-p-coumaroyl)glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoscoparin 2''-o-(6'''-(e)-p-coumaroyl)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
HBIN031228
Npass
NPC145703
Tcmid
11697
Pub Chem
21722001
Tcmbank
TCMBANKIN042865
Etcm Ingredient
Isoscoparin 2''-O-(6'''-(E)-p-coumaroyl)glucoside
Itcmdb Generated
ITX-INGREDIENT-B5D61428CCB7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-4+/t24-,25-,29-,30-,32+,33+,34-,35+,36-,37+/m1/s1
Mol Wt
770.6930000000004
Mol Log P
-0.1056000000000002
In Ch Ikey
PLLYYRRPIIWFON-GABICUSWSA-N
Tcm Name
黄瓜
Tcm Name2
HUANG GUA
Mol2 Path
/TCM_database/2007_3d_all/11700.mol2
Reference
5181
Num Hdonors
10
Tcm Name En
Cucumber
Drug Likeness
0.074
Num Hacceptors
18
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
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)O
Molecular Weight
770.210
Molecular Formula
C37H38O18
Molecular Formula
C37H38O18
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.074