Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 9Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22586
- Core Entity Id
- 28289
- Source Entity Count
- 1
- Preferred Name
- Isoeleutherol glucoside
- Name En
- Pubchem Id
- 11968633
- Smiles Canonical
- CC1C2=C(C=C3C=CC=C(C3=C2OC)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O1
- Molecular Formula
- C20H22O9
- Molecular Weight
- 406.3870
- Inchikey
- IOCTZWXQJGMMEX-QWGAHANSSA-N
- Inchi
- InChI=1S/C20H22O9/c1-8-13-10(19(25)27-8)6-9-4-3-5-11(14(9)18(13)26-2)28-20-17(24)16(23)15(22)12(7-21)29-20/h3-6,8,12,15-17,20-24H,7H2,1-2H3/t8?,12-,15-,16+,17-,20-/m1/s1
- Isomeric Smiles
- CC1C2=C(C=C3C=CC=C(C3=C2OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O1
- Cas Id
- Ob Score
- 23.7947
- Mol Logp
- 0.2585
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoeleutherol Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoeleutherol glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoeleutherol glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoeleutherol glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoeleutherol glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoeleutherol glucoside
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030704
Npass
NPC205643
Tcmid
11406
Tcmsp
MOL005058
Sym Map
SMIT01147
Pub Chem
11968633
Tcmbank
TCMBANKIN032174
Etcm Ingredient
Isoeleutherol glucoside
Itcmdb Generated
ITX-INGREDIENT-9BEE10EFEE55
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H22O9/c1-8-13-10(19(25)27-8)6-9-4-3-5-11(14(9)18(13)26-2)28-20-17(24)16(23)15(22)12(7-21)29-20/h3-6,8,12,15-17,20-24H,7H2,1-2H3/t8?,12-,15-,16+,17-,20-/m1/s1
Mol Wt
406.3870000000001
Smiles
CC1C2=C(C=C3C=CC=C(C3=C2OC)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O1
Mol Log P
0.2584999999999989
Version
v1,v2
In Ch Ikey
IOCTZWXQJGMMEX-QWGAHANSSA-N
Ob Score
23.79468723.794687223.795
Suppress
0
Num Hdonors
4
Drug Likeness
0.527
Num Hacceptors
9
Isomeric Smiles
CC1C2=C(C=C3C=CC=C(C3=C2OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O1
Molecule Weight
406.42
Canonical Smiles
CC1C2=C(C=C3C=CC=C(C3=C2OC)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O1
Molecular Weight
406.130
Molecular Weight
406.42
Molecule Formula
C20H22O9
Molecular Formula
C20H22O9
Molecular Formula
C20H22O9
Molecular Formula
C20H22O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.527