Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2117
- Core Entity Id
- 5543
- Source Entity Count
- 1
- Preferred Name
- Methylarbutin
- Name En
- Pubchem Id
- 78622
- Smiles Canonical
- CN(C)CCC=C1C2=CC=CC=C2SC3=CC=CC=C31.Cl
- Molecular Formula
- C13H18O7
- Molecular Weight
- 286.2800
- Inchikey
- SIXFVXJMCGPTRB-UJPOAAIJSA-N
- Inchi
- InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1
- Isomeric Smiles
- COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- 12167-34-9
- Ob Score
- 25.6218
- Mol Logp
- -1.1261
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methylarbutin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-methoxyphenylbeta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methoxyphenylbeta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylarbutin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylarbutin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylarbutin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylarbutin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methylarbutin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(4-methoxyphenoxy)-6-methylol-tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-D-Glucopyranoside, 4-methoxyphenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-D-Glucopyranoside, 4-methoxyphenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
12167-34-9
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxyphenyl b-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxyphenyl b-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxyphenyl beta-D-Glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxyphenyl beta-D-Glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxyphenylglucoside
Role
alias
Source
TCMBank
Preferred
No
Name
6032-32-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6032-32-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6032-32-2
Role
alias
Source
TCMBank
Preferred
No
Name
F9MW5FU0XH
Role
alias
Source
HERB_v2
Preferred
No
Name
F9MW5FU0XH
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYLARBUTIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYLARBUTIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylarbutin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylarbutin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-F9MW5FU0XH
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-F9MW5FU0XH
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 4-methoxyphenyl
Role
alias
Source
TCMBank
Preferred
No
Name
methylarbutin
Role
alias
Source
TCMBank
Preferred
No
Name
methylarbutoside
Role
alias
Source
HERB_v2
Preferred
No
Name
methylarbutoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Methoxyphenyl b-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Methoxyphenyl b-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Methoxyphenyl beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-methoxyphenylbeta-d-glucopyranoside(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-(4-methoxyphenoxy)-6-methylol-tetrahydropyran-3,4,5-triol.beta.-D-Glucopyranoside, 4-methoxyphenyl12167-34-94-Methoxyphenyl b-D-glucopyranoside4-Methoxyphenyl beta-D-Glucopyranoside4-Methoxyphenylglucoside6032-32-2F9MW5FU0XHMETHYLARBUTIN [MI]UNII-F9MW5FU0XHbeta-D-Glucopyranoside, 4-methoxyphenylmethylarbutosidep-Methoxyphenyl b-D-glucosidep-Methoxyphenyl beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Cas
12167-34-9
Herb
HBIN005925HBIN035097
Tcmid
14052
Tcmsp
MOL000562
Sym Map
SMIT03128
Tcm Id
233302693
Pub Chem
7862280131
Tcmbank
TCMBANKIN024111
Etcm Ingredient
Methylarbutin
Itcmdb Generated
ITX-INGREDIENT-A1538781CB95
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1
Mol Wt
286.28
Smiles
CN(C)CCC=C1C2=CC=CC=C2SC3=CC=CC=C31.Cl
Mol Log P
-1.1261
Version
v1,v2
In Ch Ikey
SIXFVXJMCGPTRB-UJPOAAIJSA-N
Ob Score
25.62182125.6218214325.622
Suppress
0
Num Hdonors
4
Drug Likeness
0.555
Num Hacceptors
7
Isomeric Smiles
COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecule Weight
286.31
Canonical Smiles
COC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
Methylarbutin6032-32-24-Methoxyphenyl beta-D-Glucopyranosidemethylarbutosidep-Methoxyphenyl b-D-glucoside4-Methoxyphenyl b-D-glucopyranosideUNII-F9MW5FU0XHF9MW5FU0XHMETHYLARBUTIN [MI].beta.-D-Glucopyranoside, 4-methoxyphenyl
Molecular Weight
286.110
Molecular Weight
286.28
Molecular Formula
C13H18O7
Molecular Formula
C13H18O7
Molecular Formula
C13H18O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.555