Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13719
- Core Entity Id
- 18419
- Source Entity Count
- 1
- Preferred Name
- Cappariloside b
- Name En
- Pubchem Id
- 11972305
- Smiles Canonical
- C1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(=CN2)CC#N
- Molecular Formula
- C22H28N2O11
- Molecular Weight
- 496.4690
- Inchikey
- YWQNATCXFBWYHU-KWOKUELKSA-N
- Inchi
- InChI=1S/C22H28N2O11/c23-5-4-9-6-24-10-2-1-3-11(14(9)10)33-22-20(31)18(29)16(27)13(35-22)8-32-21-19(30)17(28)15(26)12(7-25)34-21/h1-3,6,12-13,15-22,24-31H,4,7-8H2/t12-,13-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
- Isomeric Smiles
- C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=CN2)CC#N
- Cas Id
- Ob Score
- Mol Logp
- -2.7631
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cappariloside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cappariloside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cappariloside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cappariloside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
229483-42-5
Role
alias
Source
HERB_v2
Preferred
No
Name
229483-42-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(6-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-1H-indole-3-acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(6-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-1H-indole-3-acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:186372
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:186372
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601143269
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601143269
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile229483-42-54-[(6-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-1H-indole-3-acetonitrileCHEBI:186372DTXSID601143269
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019680
Tcmid
3137
Pub Chem
1197230573157716
Tcmbank
TCMBANKIN044002
Etcm Ingredient
Cappariloside B
Itcmdb Generated
ITX-INGREDIENT-6D4358B99FBB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28N2O11/c23-5-4-9-6-24-10-2-1-3-11(14(9)10)33-22-20(31)18(29)16(27)13(35-22)8-32-21-19(30)17(28)15(26)12(7-25)34-21/h1-3,6,12-13,15-22,24-31H,4,7-8H2/t12-,13-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
Mol Wt
496.4690000000002
Smiles
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(=CN2)CC#N
Mol Log P
-2.763119999999997
In Ch Ikey
YWQNATCXFBWYHU-KWOKUELKSA-N
Mol2 Path
/TCM_database/2007_3d_all/03137.mol2
Reference
1865
Num Hdonors
8
Drug Likeness
0.195
Num Hacceptors
12
Isomeric Smiles
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=CN2)CC#N
Canonical Smiles
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(=CN2)CC#N
Herb Alias Names
CHEBI:186372DTXSID601143269229483-42-54-[(6-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-1H-indole-3-acetonitrile2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile
Molecular Weight
496.170
Molecular Weight
496.5 g/mol
Molecular Formula
C22H28N2O11
Molecular Formula
C22H28N2O11
Molecular Formula
C22H28N2O11
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.195