Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20870
- Core Entity Id
- 26379
- Source Entity Count
- 1
- Preferred Name
- Gynocardin
- Name En
- Pubchem Id
- 13942401
- Smiles Canonical
- C1=CC(C(C1O)O)(C#N)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C12H17NO8
- Molecular Weight
- 303.2670
- Inchikey
- HASDUOHKNMHNJA-GDLVSTOPSA-N
- Inchi
- InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1
- Isomeric Smiles
- C1=C[C@]([C@@H]([C@H]1O)O)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.6431
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gynocardin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gynocardin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gynocardin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gynocardin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4S,5R)-4,5-dihydroxy-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
(1R,4S,5R)-4,5-dihydroxy-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,4S,5R)-4,5-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclopent-2-ene-1-carbonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4S,5R)-4,5-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclopent-2-ene-1-carbonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
14332-17-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
14332-17-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclopentene-1-carbonitrile, 1-(beta-D-glucopyranosyloxy)-4,5-dihydroxy-,(1alpha,4alpha,5beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclopentene-1-carbonitrile, 1-(beta-D-glucopyranosyloxy)-4,5-dihydroxy-,(1alpha,4alpha,5beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9B7Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9B7Y
Role
alias
Source
HERB_v2
Preferred
No
Name
C08331
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08331
Role
alias
Source
HERB_v2
Preferred
No
Name
C12H17NO8
Role
alias
Source
HERB_v2
Preferred
No
Name
C12H17NO8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5578
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5578
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106811
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106811
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4S,5R)-4,5-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile(1R,4S,5R)-4,5-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclopent-2-ene-1-carbonitrile14332-17-32-Cyclopentene-1-carbonitrile, 1-(beta-D-glucopyranosyloxy)-4,5-dihydroxy-,(1alpha,4alpha,5beta)-AC1L9B7YC08331C12H17NO8CHEBI:5578Q27106811
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028588
Npass
NPC196991
Tcmid
9113
Pub Chem
13942401441466
Tcmbank
TCMBANKIN022252
Etcm Ingredient
Gynocardin
Itcmdb Generated
ITX-INGREDIENT-2CE320A746C4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1
Mol Wt
303.267
Smiles
C1=CC(C(C1O)O)(C#N)OC2C(C(C(C(O2)CO)O)O)O
Mol Log P
-3.643119999999998
In Ch Ikey
HASDUOHKNMHNJA-GDLVSTOPSA-N
Num Hdonors
6
Drug Likeness
0.288
Num Hacceptors
9
Isomeric Smiles
C1=C[C@]([C@@H]([C@H]1O)O)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
C1=CC(C(C1O)O)(C#N)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
C08331(1R,4S,5R)-4,5-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile2-Cyclopentene-1-carbonitrile, 1-(beta-D-glucopyranosyloxy)-4,5-dihydroxy-,(1alpha,4alpha,5beta)-14332-17-3AC1L9B7YC12H17NO8CHEBI:5578(1R,4S,5R)-4,5-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclopent-2-ene-1-carbonitrileQ27106811
Molecular Weight
303.100
Molecular Weight
303.26 g/mol
Molecular Formula
C12H17NO8
Molecular Formula
C12H17NO8
Molecular Formula
C12H17NO8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.288