ITCMDBv1
IngredientID 35584

Tremulacin

C27H28O11

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Herb: 6Ingredient: 1Target: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35584
Core Entity Id
42742
Source Entity Count
1
Preferred Name
Tremulacin
Name En
Pubchem Id
442544
Smiles Canonical
C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC=CC=C4)O
Molecular Formula
C27H28O11
Molecular Weight
528.5100
Inchikey
RCKCYCDBDYUIGM-LFMHJWGUSA-N
Inchi
InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1
Isomeric Smiles
C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O
Cas Id
Ob Score
Mol Logp
0.4234
Num H Donors
4
Num H Acceptors
11
Num Rotatable Bonds
8
Drug Likeness
0.2130
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tremulacin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tremulacin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tremulacin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
颤杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAN YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American Aspen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
29836-40-6
Role
alias
Source
HERB_v2
Preferred
No
Name
29836-40-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D1T
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9D1T
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9657
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9657
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS001424184
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001424184
Role
alias
Source
HERB_v2
Preferred
No
Name
Tremulacin(8CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
Tremulacin(8CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxo-cyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]tetrahydropyran-3-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxo-cyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]tetrahydropyran-3-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]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-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-3-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 2-(((((1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl)oxy)methyl)phenyl), 2-benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 2-(((((1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl)oxy)methyl)phenyl), 2-benzoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

颤杨CHAN YANGAmerican Aspen29836-40-6AC1L9D1TCHEBI:9657MLS001424184Tremulacin(8CI)[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxo-cyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]tetrahydropyran-3-yl] benzoate[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-3-yl] benzoatebeta-D-Glucopyranoside, 2-(((((1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl)oxy)methyl)phenyl), 2-benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046882HBIN046881
Npass
NPC131874
Tcmid
2149232085
Tcm Id
24128408
Pub Chem
442544
Tcmbank
TCMBANKIN044386TCMBANKIN058571

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1
Mol Wt
528.5100000000002
Smiles
C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC=CC=C4)O
Mol Log P
0.4233999999999997
In Ch Ikey
RCKCYCDBDYUIGM-LFMHJWGUSA-N
Tcm Name
颤杨
Tcm Name2
CHAN YANG
Mol2 Path
/TCM_database/2007_3d_all/21508.mol2
Reference
661, 4742
Num Hdonors
4
Tcm Name En
American Aspen
Drug Likeness
0.213
Num Hacceptors
11
Isomeric Smiles
C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O
Canonical Smiles
C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC=CC=C4)O
Herb Alias Names
29836-40-6[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-3-yl] benzoateMLS001424184CHEBI:9657[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxo-cyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]tetrahydropyran-3-yl] benzoatebeta-D-Glucopyranoside, 2-(((((1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl)oxy)methyl)phenyl), 2-benzoateAC1L9D1TTremulacin(8CI)((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-((1-hydroxy-6-oxo-cyclohex-2-ene-1-carbonyl)oxymethyl)phenoxy)tetrahydropyran-3-yl) benzoate
Molecular Weight
528.5 g/mol
Molecular Formula
C27H28O11
Molecular Formula
C27H28O11
Num Rotatable Bonds
8