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
- 36619
- Core Entity Id
- 43898
- Source Entity Count
- 1
- Preferred Name
- Volkenin
- Name En
- Pubchem Id
- 181811
- Smiles Canonical
- C1C(C=CC1(C#N)OC2C(C(C(C(O2)CO)O)O)O)O
- Molecular Formula
- C12H17NO7
- Molecular Weight
- 287.2680
- Inchikey
- JRCWYCAEAZEYNW-WTMYBKBASA-N
- Inchi
- InChI=1S/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6-,7+,8+,9-,10+,11-,12-/m0/s1
- Isomeric Smiles
- C1[C@H](C=C[C@]1(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.6139
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Volkenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Volkenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Volkenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Barteria fistulosa
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(1R,4R)-4-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4R)-4-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
268SUZ5208
Role
alias
Source
itcmdb_public
Preferred
No
Name
268SUZ5208
Role
alias
Source
HERB_v2
Preferred
No
Name
66575-40-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
66575-40-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L49Q2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L49Q2
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08344
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08344
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10018
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10018
Role
alias
Source
HERB_v2
Preferred
No
Name
EPITETRAPHYLLIN B
Role
alias
Source
itcmdb_public
Preferred
No
Name
EPITETRAPHYLLIN B
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16149265
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16149265
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-268SUZ5208
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-268SUZ5208
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Barteria fistulosa(1R,4R)-4-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile268SUZ520866575-40-4AC1L49Q2C08344CHEBI:10018EPITETRAPHYLLIN BSCHEMBL16149265UNII-268SUZ5208
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048158
Npass
NPC214168
Tcmid
22592
Pub Chem
181811
Tcmbank
TCMBANKIN045647
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6-,7+,8+,9-,10+,11-,12-/m0/s1
Mol Wt
287.268
Mol Log P
-2.613919999999998
In Ch Ikey
JRCWYCAEAZEYNW-WTMYBKBASA-N
Tcm Name2
Barteria fistulosa
Mol2 Path
/TCM_database/2007_3d_all/22608.mol2
Reference
658
Num Hdonors
5
Drug Likeness
0.355
Num Hacceptors
8
Isomeric Smiles
C1[C@H](C=C[C@]1(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Canonical Smiles
C1C(C=CC1(C#N)OC2C(C(C(C(O2)CO)O)O)O)O
Herb Alias Names
EPITETRAPHYLLIN B66575-40-4268SUZ5208(1R,4R)-4-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrileC08344AC1L49Q2SCHEMBL16149265UNII-268SUZ5208CHEBI:10018
Molecular Weight
287.27 g/mol
Molecular Formula
C12H17NO7
Num Rotatable Bonds
3