Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2355
- Core Entity Id
- 5805
- Source Entity Count
- 1
- Preferred Name
- 2-o-caffeoyl arbutin
- Name En
- Pubchem Id
- 131751154
- Smiles Canonical
- C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O
- Molecular Formula
- C21H22O10
- Molecular Weight
- 434.3970
- Inchikey
- SAHZOJQMDIDFST-KRXBUXKQSA-N
- Inchi
- InChI=1S/C21H22O10/c22-10-16-18(27)19(28)20(21(30-16)29-13-5-3-12(23)4-6-13)31-17(26)8-2-11-1-7-14(24)15(25)9-11/h1-9,16,18-25,27-28H,10H2/b8-2+
- Isomeric Smiles
- C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.2464
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-O-Caffeoyl Arbutin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-O-Caffeoyl arbutin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-o-caffeoyl arbutin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-o-caffeoyl arbutin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-o-caffeoyl arbutin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-O-(4-Hydroxyphenyl)-2-O-[3-(3,4-dihydroxyphenyl)acryloyl]-beta-D-glucopyranose
Role
alias
Source
TCMBank
Preferred
No
Name
14477-53-3
Role
alias
Source
TCMBank
Preferred
No
Name
2-O-Caffeoylarbutin
Role
alias
Source
HERB_v2
Preferred
No
Name
2-O-Caffeoylarbutin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2/'-O-Caffeoylarbutin
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NST8T
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:191509
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191509
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-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.
1-O-(4-Hydroxyphenyl)-2-O-[3-(3,4-dihydroxyphenyl)acryloyl]-beta-D-glucopyranose14477-53-32-O-Caffeoylarbutin2/'-O-CaffeoylarbutinAC1NST8TCHEBI:191509[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006211
Tcmid
2893
Sym Map
SMIT14547
Pub Chem
131751154
Tcmbank
TCMBANKIN034543
Etcm Ingredient
2-O-Caffeoyl arbutin
Itcmdb Generated
ITX-INGREDIENT-BAF0811B6435
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H22O10/c22-10-16-18(27)19(28)20(21(30-16)29-13-5-3-12(23)4-6-13)31-17(26)8-2-11-1-7-14(24)15(25)9-11/h1-9,16,18-25,27-28H,10H2/b8-2+
Mol Wt
434.3970000000002
Smiles
C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O
Mol Log P
0.2464
Version
v1,v2
In Ch Ikey
SAHZOJQMDIDFST-KRXBUXKQSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.211
Num Hacceptors
10
Isomeric Smiles
C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O
Canonical Smiles
C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O
Herb Alias Names
2-O-CaffeoylarbutinCHEBI:191509[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular Weight
434.120
Molecular Weight
434.4 g/mol
Molecule Formula
C21H22O10
Molecular Formula
C21H22O10
Molecular Formula
C21H22O10
Molecular Formula
C21H22O10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.211