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
- 13718
- Core Entity Id
- 18418
- Source Entity Count
- 1
- Preferred Name
- Cappariloside a
- Name En
- Pubchem Id
- 11232900
- Smiles Canonical
- C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=CN2)CC#N
- Molecular Formula
- C16H18N2O6
- Molecular Weight
- 334.3280
- Inchikey
- ZVFUTZQNUQUJLW-YMILTQATSA-N
- Inchi
- InChI=1S/C16H18N2O6/c17-5-4-8-6-18-9-2-1-3-10(12(8)9)23-16-15(22)14(21)13(20)11(7-19)24-16/h1-3,6,11,13-16,18-22H,4,7H2/t11-,13-,14+,15-,16-/m1/s1
- Isomeric Smiles
- C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=CN2)CC#N
- Cas Id
- Ob Score
- Mol Logp
- -0.5873
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cappariloside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cappariloside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cappariloside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cappariloside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
229483-41-4
Role
alias
Source
HERB_v2
Preferred
No
Name
229483-41-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(I(2)-D-Glucopyranosyloxy)-1H-indole-3-acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(I(2)-D-Glucopyranosyloxy)-1H-indole-3-acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:142256
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:142256
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201228138
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201228138
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-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile229483-41-44-(I(2)-D-Glucopyranosyloxy)-1H-indole-3-acetonitrileCHEBI:142256DTXSID201228138
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019679
Tcmid
3136
Pub Chem
1123290072761836
Tcmbank
TCMBANKIN045230
Etcm Ingredient
Cappariloside A
Itcmdb Generated
ITX-INGREDIENT-4F9E25F0AE5C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H18N2O6/c17-5-4-8-6-18-9-2-1-3-10(12(8)9)23-16-15(22)14(21)13(20)11(7-19)24-16/h1-3,6,11,13-16,18-22H,4,7H2/t11-,13-,14+,15-,16-/m1/s1
Mol Wt
334.328
Smiles
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=CN2)CC#N
Mol Log P
-0.5873200000000003
In Ch Ikey
ZVFUTZQNUQUJLW-YMILTQATSA-N
Mol2 Path
/TCM_database/2007_3d_all/03136.mol2
Reference
1865
Num Hdonors
5
Drug Likeness
0.504
Num Hacceptors
7
Isomeric Smiles
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=CN2)CC#N
Canonical Smiles
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=CN2)CC#N
Herb Alias Names
CHEBI:142256DTXSID201228138229483-41-44-(I(2)-D-Glucopyranosyloxy)-1H-indole-3-acetonitrile2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile
Molecular Weight
334.120
Molecular Weight
334.32 g/mol
Molecular Formula
C16H18N2O6
Molecular Formula
C16H18N2O6
Molecular Formula
C16H18N2O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.504