ITCMDBv1
IngredientID 30751

Proteacin

C20H27NO12

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Relationship Network

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30751
Core Entity Id
37361
Source Entity Count
1
Preferred Name
Proteacin
Name En
Pubchem Id
656521
Smiles Canonical
C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula
C20H27NO12
Molecular Weight
473.4310
Inchikey
RJPLGQRRNXUSQI-UUGBRMIUSA-N
Inchi
InChI=1S/C20H27NO12/c21-5-10(31-20-18(29)16(27)14(25)12(7-23)33-20)8-1-3-9(4-2-8)30-19-17(28)15(26)13(24)11(6-22)32-19/h1-4,10-20,22-29H,6-7H2/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
Isomeric Smiles
C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-3.7535
Num H Donors
8
Num H Acceptors
13
Num Rotatable Bonds
7
Drug Likeness
0.1910
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Proteacin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Proteacin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Proteacin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
proteacin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
22660-96-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
22660-96-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1LCV4J
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1LCV4J
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetonitrile, (beta-D-glucopyranosyloxy)(p-(beta-D-glucopyranosyloxy)phenyl)-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetonitrile, (beta-D-glucopyranosyloxy)(p-(beta-D-glucopyranosyloxy)phenyl)-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
C08339
Role
alias
Source
HERB_v2
Preferred
No
Name
C08339
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8525
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8525
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)acetonitrile(2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile(2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetonitrile22660-96-4AC1LCV4JAcetonitrile, (beta-D-glucopyranosyloxy)(p-(beta-D-glucopyranosyloxy)phenyl)-, (S)-C08339CHEBI:8525

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040894
Npass
NPC207872
Tcmid
17949
Pub Chem
656521
Tcmbank
TCMBANKIN013308
Etcm Ingredient
Proteacin
Itcmdb Generated
ITX-INGREDIENT-71C57F6D139E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H27NO12/c21-5-10(31-20-18(29)16(27)14(25)12(7-23)33-20)8-1-3-9(4-2-8)30-19-17(28)15(26)13(24)11(6-22)32-19/h1-4,10-20,22-29H,6-7H2/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
Mol Wt
473.4310000000002
Smiles
C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Mol Log P
-3.753519999999996
In Ch Ikey
RJPLGQRRNXUSQI-UUGBRMIUSA-N
Num Hdonors
8
Drug Likeness
0.191
Num Hacceptors
13
Isomeric Smiles
C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
22660-96-4C08339(2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile(2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetonitrileAC1LCV4JAcetonitrile, (beta-D-glucopyranosyloxy)(p-(beta-D-glucopyranosyloxy)phenyl)-, (S)-(2S)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)acetonitrile(2S)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-2-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxyphenyl)acetonitrileCHEBI:8525
Molecular Weight
473.150
Molecular Weight
473.4 g/mol
Molecular Formula
C20H27NO12
Molecular Formula
C20H27NO12
Molecular Formula
C20H27NO12
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.191