ITCMDBv1
IngredientID 7819

6-o-acetyl shanzhiside methyl ester

C19H28O12

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7819
Core Entity Id
11866
Source Entity Count
1
Preferred Name
6-o-acetyl shanzhiside methyl ester
Name En
Pubchem Id
24150641
Smiles Canonical
CC(=O)OC1CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)(C)O
Molecular Formula
C19H28O12
Molecular Weight
448.4210
Inchikey
GKXRBKPTVBNOEE-NGQYDJQZSA-N
Inchi
InChI=1S/C19H28O12/c1-7(21)29-9-4-19(2,26)12-11(9)8(16(25)27-3)6-28-17(12)31-18-15(24)14(23)13(22)10(5-20)30-18/h6,9-15,17-18,20,22-24,26H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1
Isomeric Smiles
CC(=O)O[C@@H]1C[C@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)(C)O
Cas Id
Ob Score
Mol Logp
-2.4651
Num H Donors
5
Num H Acceptors
12
Num Rotatable Bonds
5
Drug Likeness
0.2800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
6-O-Acetyl Shanzhiside Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-O-acetyl shanzhiside methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-acetyl shanzhiside methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-o-acetyl shanzhiside methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
110186-13-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
110186-13-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-Acetylshanzhiside Methyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-Acetylshanzhiside Methyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
6-o-acetylshanzhiside methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001810
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001810
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRD-K80629001-001-01-1
Role
alias
Source
HERB_v2
Preferred
No
Name
BRD-K80629001-001-01-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2048640
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2048640
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (1S,4as,5R,7S,7as)-5-(acetyloxy)-7-hydroxy-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1S,4as,5R,7S,7as)-5-(acetyloxy)-7-hydroxy-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00180116-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00180116-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aS,5R,7S,7aS)-5-acetyloxy-7-hydroxy-7-methyl-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-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,5R,7S,7aS)-5-acetyloxy-7-hydroxy-7-methyl-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-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

110186-13-56-O-Acetylshanzhiside Methyl EsterACon1_001810BRD-K80629001-001-01-1CHEMBL2048640Methyl (1S,4as,5R,7S,7as)-5-(acetyloxy)-7-hydroxy-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acidNCGC00180116-01methyl (1S,4aS,5R,7S,7aS)-5-acetyloxy-7-hydroxy-7-methyl-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-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012612
Npass
NPC80338
Tcmid
35397510
Sym Map
SMIT21888
Pub Chem
24150641
Tcmbank
TCMBANKIN007025
Itcmdb Generated
ITX-INGREDIENT-2B583AF54B9E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C19H28O12/c1-7(21)29-9-4-19(2,26)12-11(9)8(16(25)27-3)6-28-17(12)31-18-15(24)14(23)13(22)10(5-20)30-18/h6,9-15,17-18,20,22-24,26H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1
Mol Wt
448.4210000000002
Smiles
CC(=O)OC1CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)(C)O
Mol Log P
-2.465099999999997
Version
v2
In Ch Ikey
GKXRBKPTVBNOEE-NGQYDJQZSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.28
Num Hacceptors
12
Isomeric Smiles
CC(=O)O[C@@H]1C[C@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)(C)O
Canonical Smiles
CC(=O)OC1CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)(C)O
Herb Alias Names
6-O-Acetylshanzhiside Methyl Ester110186-13-5methyl (1S,4aS,5R,7S,7aS)-5-acetyloxy-7-hydroxy-7-methyl-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-carboxylateMethyl (1S,4as,5R,7S,7as)-5-(acetyloxy)-7-hydroxy-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acidMethyl (1S,4as,5R,7S,7as)-5-(acetyloxy)-7-hydroxy-7-methyl-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acidmethyl (1S,4aS,5R,7S,7aS)-5-acetyloxy-7-hydroxy-7-methyl-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-carboxylateCHEMBL2048640ACon1_001810NCGC00180116-01BRD-K80629001-001-01-1
Molecular Weight
448.4 g/mol
Molecular Formula
C19H28O12
Molecular Formula
C19H28O12
Num Rotatable Bonds
5