ITCMDBv1
IngredientID 19897

Gardoside

C16H22O10

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 4Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19897
Core Entity Id
25295
Source Entity Count
1
Preferred Name
Gardoside
Name En
Pubchem Id
46173850
Smiles Canonical
C=C1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Molecular Formula
C16H22O10
Molecular Weight
374.3420
Inchikey
JSKCJJNYSGWZDU-RQJSCMEKSA-N
Inchi
InChI=1S/C16H22O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4,6,8-13,15-21H,1-3H2,(H,22,23)/t6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1
Isomeric Smiles
C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.3191
Num H Donors
6
Num H Acceptors
9
Num Rotatable Bonds
4
Drug Likeness
0.2940
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Gardoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gardoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gardoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gardoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gardoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4AS,6S,7as)-6-hydroxy-7-methylidene-1-(((2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4AS,6S,7as)-6-hydroxy-7-methylidene-1-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
54835-76-6
Role
alias
Source
TCMBank
Preferred
No
Name
54835-76-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
54835-76-6
Role
alias
Source
HERB_v2
Preferred
No
Name
C16963
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80827
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80827
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80827
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3622810
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3622810
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3622810
Role
alias
Source
TCMBank
Preferred
No
Name
FS-7242
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7242
Role
alias
Source
HERB_v2
Preferred
No
Name
Gardoside
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N8046
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8046
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,4AS,6S,7as)-6-hydroxy-7-methylidene-1-(((2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylate(1S,4AS,6S,7as)-6-hydroxy-7-methylidene-1-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylate(1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylic acid(1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid54835-76-6C16963CHEBI:80827CHEMBL3622810FS-7242HY-N8046

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027376
Npass
NPC161293
Tcmid
8233
Sym Map
SMIT15511
Tcm Id
4153
Pub Chem
46173850
Tcmbank
TCMBANKIN015391
Etcm Ingredient
Gardoside
Itcmdb Generated
ITX-INGREDIENT-21B7E69C70CF

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C16H22O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4,6,8-13,15-21H,1-3H2,(H,22,23)/t6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1
Mol Wt
374.342
Smiles
C=C1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Mol Log P
-2.319099999999998
Version
v1,v2
In Ch Ikey
JSKCJJNYSGWZDU-RQJSCMEKSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.294
Num Hacceptors
9
Isomeric Smiles
C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Canonical Smiles
C=C1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
54835-76-6(1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid(1S,4AS,6S,7as)-6-hydroxy-7-methylidene-1-(((2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylate(1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylic acid(1S,4AS,6S,7as)-6-hydroxy-7-methylidene-1-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylateCHEMBL3622810CHEBI:80827HY-N8046FS-7242
Molecular Weight
374.120
Molecular Weight
374.34 g/mol
Molecule Formula
C16H22O10
Molecular Formula
C16H22O10
Molecular Formula
C16H22O10
Molecular Formula
C16H22O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.146
Quantitative Estimate Of Drug Likeness（Qed）
0.294