ITCMDBv1
IngredientID 3467

3,4-o-isopropylidene shikimic acid

C10H14O5

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3467
Core Entity Id
7039
Source Entity Count
1
Preferred Name
3,4-o-isopropylidene shikimic acid
Name En
Pubchem Id
71430783
Smiles Canonical
CC1(OC2C=C(CC(C2O1)O)C(=O)O)C
Molecular Formula
C10H14O5
Molecular Weight
214.2170
Inchikey
PILATNHSTHZMCA-UHFFFAOYSA-N
Inchi
InChI=1S/C10H14O5/c1-10(2)14-7-4-5(9(12)13)3-6(11)8(7)15-10/h4,6-8,11H,3H2,1-2H3,(H,12,13)
Isomeric Smiles
CC1(OC2C=C(CC(C2O1)O)C(=O)O)C
Cas Id
Ob Score
Mol Logp
0.2821
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.6550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3,4-O-isopropylidene shikimic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-o-isopropylidene shikimic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-o-isopropylidene shikimic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-, (3aR,7R,7aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-, (3aR,7R,7aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-,[3aR-(3aalpha,7alpha,7aalpha)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-,[3aR-(3aalpha,7alpha,7aalpha)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Cyclohexene-1-carboxylic acid-5-hydroxy-3,4-isopropylidine-dioxy
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Cyclohexene-1-carboxylic acid-5-hydroxy-3,4-isopropylidine-dioxy
Role
alias
Source
HERB_v2
Preferred
No
Name
183075-03-8
Role
alias
Source
HERB_v2
Preferred
No
Name
183075-03-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-oxoisopropylideneshikimic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-oxoisopropylideneshikimic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-HYDROXY-2,2-DIMETHYL-3A,6,7,7A-TETRAHYDRO-1,3-BENZODIOXOLE-5-CARBOXYLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
7-HYDROXY-2,2-DIMETHYL-3A,6,7,7A-TETRAHYDRO-1,3-BENZODIOXOLE-5-CARBOXYLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydrobenzo[d][1,3]dioxole-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydrobenzo[d][1,3]dioxole-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
90927-40-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
90927-40-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyh-chid
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyh-chid
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-, (3aR,7R,7aS)-1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-,[3aR-(3aalpha,7alpha,7aalpha)]-1-Cyclohexene-1-carboxylic acid-5-hydroxy-3,4-isopropylidine-dioxy183075-03-83,4-oxoisopropylideneshikimic acid7-HYDROXY-2,2-DIMETHYL-3A,6,7,7A-TETRAHYDRO-1,3-BENZODIOXOLE-5-CARBOXYLIC ACID7-Hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydrobenzo[d][1,3]dioxole-5-carboxylic acid90927-40-5Cyh-chid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007511
Tcmid
41152
Pub Chem
71430783
Tcmbank
TCMBANKIN016143

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C10H14O5/c1-10(2)14-7-4-5(9(12)13)3-6(11)8(7)15-10/h4,6-8,11H,3H2,1-2H3,(H,12,13)
Mol Wt
214.217
Smiles
CC1(OC2C=C(CC(C2O1)O)C(=O)O)C
Mol Log P
0.2820999999999998
In Ch Ikey
PILATNHSTHZMCA-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.655
Num Hacceptors
4
Isomeric Smiles
CC1(OC2C=C(CC(C2O1)O)C(=O)O)C
Canonical Smiles
CC1(OC2C=C(CC(C2O1)O)C(=O)O)C
Herb Alias Names
183075-03-8Cyh-chid7-HYDROXY-2,2-DIMETHYL-3A,6,7,7A-TETRAHYDRO-1,3-BENZODIOXOLE-5-CARBOXYLIC ACID90927-40-51-Cyclohexene-1-carboxylic acid-5-hydroxy-3,4-isopropylidine-dioxy7-Hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydrobenzo[d][1,3]dioxole-5-carboxylic acid3,4-oxoisopropylideneshikimic acid1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-, (3aR,7R,7aS)-1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-,[3aR-(3aalpha,7alpha,7aalpha)]-
Molecular Weight
214.21 g/mol
Molecular Formula
C10H14O5
Molecular Formula
C10H14O5
Num Rotatable Bonds
1