Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39390
- Core Entity Id
- 73158
- Source Entity Count
- 1
- Preferred Name
- 1-caffeoylglucose
- Name En
- Pubchem Id
- 6124135
- Smiles Canonical
- C1=CC(=C(C=C1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O)O
- Molecular Formula
- C15H18O9
- Molecular Weight
- 342.3000
- Inchikey
- WQSDYZZEIBAPIN-DUXPYHPUSA-N
- Inchi
- InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C/C(=O)OC2C(C(C(C(O2)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.5459
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Caffeoylglucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Caffeoylglucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-caffeoylglucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-caffeoylglucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
南方菟丝子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NAN FANG TU SI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
South Dodder Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-o-caffeoylglucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-o-caffeoylglucose
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:167992
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:167992
Role
alias
Source
HERB_v2
Preferred
No
Name
Caffeic acid hexoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Caffeic acid hexoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caffeic-beta-D-gluside
Role
alias
Source
HERB_v2
Preferred
No
Name
Caffeic-beta-D-gluside
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15711523
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15711523
Role
alias
Source
itcmdb_public
Preferred
No
Name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
南方菟丝子NAN FANG TU SI ZISouth Dodder Seed1-o-caffeoylglucose3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoateCHEBI:167992Caffeic acid hexosideCaffeic-beta-D-glusideSCHEMBL15711523[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002430
Npass
NPC194081
Tcmid
2906
Pub Chem
6124135
Tcmbank
TCMBANKIN041247
Etcm Ingredient
1-Caffeoylglucose
Itcmdb Generated
ITX-INGREDIENT-41B9715532AA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+
Mol Wt
342.3
Mol Log P
-1.545900000000001
In Ch Ikey
WQSDYZZEIBAPIN-DUXPYHPUSA-N
Tcm Name
南方菟丝子
Tcm Name2
NAN FANG TU SI ZI
Mol2 Path
/TCM_database/2007_3d_all/02906.mol2
Reference
589, 660
Num Hdonors
6
Tcm Name En
South Dodder Seed
Drug Likeness
0.217
Num Hacceptors
9
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)OC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O)O
Herb Alias Names
1-o-caffeoylglucoseCaffeic acid hexosideCaffeic-beta-D-glusideSCHEMBL15711523CHEBI:167992[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular Weight
342.100
Molecular Formula
C15H18O9
Molecular Formula
C15H18O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.217