ITCMDBv1
IngredientID 35586

Tremuloidin

C20H22O8

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35586
Core Entity Id
42744
Source Entity Count
1
Preferred Name
Tremuloidin
Name En
Pubchem Id
3083619
Smiles Canonical
C1=CC=C(C=C1)C(=O)OC2C(C(C(OC2OC3=CC=CC=C3CO)CO)O)O
Molecular Formula
C20H22O8
Molecular Weight
390.3880
Inchikey
FWPNCAYVELBDRB-BFMVXSJESA-N
Inchi
InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)26-20-18(17(24)16(23)15(11-22)27-20)28-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1
Isomeric Smiles
C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=CC=C3CO)CO)O)O
Cas Id
Ob Score
Mol Logp
0.2223
Num H Donors
4
Num H Acceptors
8
Num Rotatable Bonds
6
Drug Likeness
0.5160
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Tremuloidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tremuloidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tremuloidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
毛白杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO BAI YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese White Poplar
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2'-O-benzoylsalicin
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-O-benzoylsalicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'-benzoylsalicin
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-benzoylsalicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-66-8
Role
alias
Source
HERB_v2
Preferred
No
Name
529-66-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
F2UU914Q2B
Role
alias
Source
itcmdb_public
Preferred
No
Name
F2UU914Q2B
Role
alias
Source
HERB_v2
Preferred
No
Name
SALICIN 2-BENZOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
SALICIN 2-BENZOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-F2UU914Q2B
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-F2UU914Q2B
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 2-benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 2-benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
tremuldin
Role
alias
Source
itcmdb_public
Preferred
No
Name
tremuldin
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

毛白杨MAO BAI YANGChinese White Poplar2'-O-benzoylsalicin2'-benzoylsalicin529-66-8F2UU914Q2BSALICIN 2-BENZOATEUNII-F2UU914Q2B[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl] benzoatebeta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 2-benzoatetremuldin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046884
Npass
NPC245219
Tcmid
21494
Pub Chem
3083619
Tcmbank
TCMBANKIN037769

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)26-20-18(17(24)16(23)15(11-22)27-20)28-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1
Mol Wt
390.3880000000001
Mol Log P
0.2222999999999998
In Ch Ikey
FWPNCAYVELBDRB-BFMVXSJESA-N
Tcm Name
毛白杨
Tcm Name2
MAO BAI YANG
Mol2 Path
/TCM_database/2007_3d_all/21510.mol2
Reference
660, 4742
Num Hdonors
4
Tcm Name En
Chinese White Poplar
Drug Likeness
0.516
Num Hacceptors
8
Isomeric Smiles
C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=CC=C3CO)CO)O)O
Canonical Smiles
C1=CC=C(C=C1)C(=O)OC2C(C(C(OC2OC3=CC=CC=C3CO)CO)O)O
Herb Alias Names
529-66-8tremuldin2'-benzoylsalicinUNII-F2UU914Q2BF2UU914Q2B2'-O-benzoylsalicin[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl] benzoateSALICIN 2-BENZOATEbeta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 2-benzoate
Molecular Weight
390.4 g/mol
Molecular Formula
C20H22O8
Num Rotatable Bonds
6