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
- 25050
- Core Entity Id
- 31038
- Source Entity Count
- 1
- Preferred Name
- Lupulinoside
- Name En
- Pubchem Id
- 4475723
- Smiles Canonical
- C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC=CC=C3)O)O)O)O)O)O
- Molecular Formula
- C19H25NO10
- Molecular Weight
- 427.4060
- Inchikey
- YYYCJNDALLBNEG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2
- Isomeric Smiles
- C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC=CC=C3)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.4689
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lupulinoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lupulinoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lupulinoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
花叶假杜鹃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA YE JIA DU JUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(R)-Lucumin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Lucumin
Role
alias
Source
HERB_v2
Preferred
No
Name
2-phenyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-phenyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:176069
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:176069
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lucuminoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Lucuminoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5568770
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5568770
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
花叶假杜鹃HUA YE JIA DU JUAN(R)-Lucumin2-phenyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyacetonitrileCHEBI:176069LucuminosideSCHEMBL5568770
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033769
Npass
NPC297251
Tcmid
13101
Pub Chem
4475723
Tcmbank
TCMBANKIN013392
Itcmdb Generated
ITX-INGREDIENT-D54E8522556A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2
Mol Wt
427.4060000000001
Mol Log P
-2.468919999999998
In Ch Ikey
YYYCJNDALLBNEG-UHFFFAOYSA-N
Tcm Name
花叶假杜鹃
Tcm Name2
HUA YE JIA DU JUAN
Mol2 Path
/TCM_database/2007_3d_all/13108.mol2
Reference
5456
Num Hdonors
6
Drug Likeness
0.283
Num Hacceptors
11
Isomeric Smiles
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC=CC=C3)O)O)O)O)O)O
Canonical Smiles
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC=CC=C3)O)O)O)O)O)O
Herb Alias Names
Lucuminoside(R)-LucuminSCHEMBL5568770CHEBI:1760692-phenyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyacetonitrile
Molecular Formula
C19H25NO10
Num Rotatable Bonds
6