ITCMDBv1
IngredientID 36009

Turgorin

C13H15O13S-

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36009
Core Entity Id
43215
Source Entity Count
1
Preferred Name
Turgorin
Name En
Pubchem Id
442990
Smiles Canonical
C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)COS(=O)(=O)[O-])O)O)O)O)C(=O)O
Molecular Formula
C13H15O13S-
Molecular Weight
411.3170
Inchikey
PCNPDUJUHNLVNS-YANYRWCTSA-M
Inchi
InChI=1S/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/p-1/t7-,8-,9+,10-,13+/m1/s1
Isomeric Smiles
C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O)O)O)O)C(=O)O
Cas Id
Ob Score
Mol Logp
-2.5408
Num H Donors
6
Num H Acceptors
12
Num Rotatable Bonds
6
Drug Likeness
0.2100
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Turgorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Turgorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Turgorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
turgorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2R,3S,4S,5R,6S)-6-(4-carboxy-2,6-dihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl)methyl sulfate
Role
alias
Source
itcmdb_public
Preferred
No
Name
80220-30-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
80220-30-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DT8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DT8
Role
alias
Source
HERB_v2
Preferred
No
Name
C10837
Role
alias
Source
HERB_v2
Preferred
No
Name
C10837
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9780
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9780
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID30283127
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID30283127
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80332033
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80332033
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-(4-carboxy-2,6-dihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl sulfate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((2R,3S,4S,5R,6S)-6-(4-carboxy-2,6-dihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl)methyl sulfate80220-30-0AC1L9DT8C10837CHEBI:9780DTXCID30283127DTXSID80332033[(2R,3S,4S,5R,6S)-6-(4-carboxy-2,6-dihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl sulfate[(2R,3S,4S,5R,6S)-6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl sulfate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047369
Npass
NPC235564
Tcmid
22106
Pub Chem
442990
Tcmbank
TCMBANKIN028585
Etcm Ingredient
Turgorin
Itcmdb Generated
ITX-INGREDIENT-92ACDE838C73

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/p-1/t7-,8-,9+,10-,13+/m1/s1
Mol Wt
411.3170000000001
Smiles
C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)COS(=O)(=O)[O-])O)O)O)O)C(=O)O
Mol Log P
-2.5408
In Ch Ikey
PCNPDUJUHNLVNS-YANYRWCTSA-M
Num Hdonors
6
Drug Likeness
0.21
Num Hacceptors
12
Isomeric Smiles
C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O)O)O)O)C(=O)O
Canonical Smiles
C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)COS(=O)(=O)[O-])O)O)O)O)C(=O)O
Herb Alias Names
80220-30-0DTXSID80332033C10837[(2R,3S,4S,5R,6S)-6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl sulfate[(2R,3S,4S,5R,6S)-6-(4-carboxy-2,6-dihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl sulfateAC1L9DT8((2R,3S,4S,5R,6S)-6-(4-carboxy-2,6-dihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl)methyl sulfateCHEBI:9780DTXCID30283127
Molecular Weight
411.020
Molecular Weight
411.32 g/mol
Molecular Formula
C13H15O13S-
Molecular Formula
C13H15O13S-
Molecular Formula
C13H15O13S-
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.247