Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 8Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 203
- Core Entity Id
- 2019
- Source Entity Count
- 1
- Preferred Name
- 2,2-dimethylchroman-6-carboxylic acid
- Name En
- Pubchem Id
- 222064
- Smiles Canonical
- CC1(CCC2=C(O1)C=CC(=C2)C(=O)O)C
- Molecular Formula
- C12H14O3
- Molecular Weight
- 206.2410
- Inchikey
- SYYIRKGALNGKTB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H14O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-4,7H,5-6H2,1-2H3,(H,13,14)
- Isomeric Smiles
- CC1(CCC2=C(O1)C=CC(=C2)C(=O)O)C
- Cas Id
- 2039-47-6
- Ob Score
- 52.4780
- Mol Logp
- 2.4884
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,2-Dimethylchroman-6-Carboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,2-Dimethylchroman-6-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,2-dimethylchroman-6-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,2-dimethylchroman-6-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,2-dimethylchroman-6-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,2-dimethylchroman-6-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,2-Dimethyl-6-carboxychroman
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-Dimethyl-6-carboxychroman
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-Dimethylchromane-6-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-Dimethylchromane-6-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-dimethyl-6-chromancarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2039-47-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2039-47-6
Role
alias
Source
TCMBank
Preferred
No
Name
2039-47-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-6-carboxylic acid, 3,4-dihydro-2,2-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-6-carboxylic acid, 3,4-dihydro-2,2-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL61004
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL61004
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC106255
Role
alias
Source
TCMBank
Preferred
No
Name
NSC7291
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC7291
Role
alias
Source
TCMBank
Preferred
No
Name
NSC7291
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3880185
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3880185
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,2-Dimethyl-6-carboxychroman2,2-Dimethylchromane-6-carboxylic acid2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid2,2-dimethyl-6-chromancarboxylic acid2039-47-62H-1-Benzopyran-6-carboxylic acid, 3,4-dihydro-2,2-dimethyl-CHEMBL61004NSC106255NSC7291SCHEMBL3880185
Cross References
Trusted external identifiers retained for this final record.
Cas
2039-47-6
Herb
HBIN003708
Tcmsp
MOL007598
Sym Map
SMIT09001
Pub Chem
222064
Tcmbank
TCMBANKIN025794
Etcm Ingredient
2,2-dimethylchroman-6-carboxylic acid
Itcmdb Generated
ITX-INGREDIENT-0EC4BC9D68C5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H14O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-4,7H,5-6H2,1-2H3,(H,13,14)
Mol Wt
206.241
Cas Id
2039-47-6
Smiles
CC1(CCC2=C(O1)C=CC(=C2)C(=O)O)C
Mol Log P
2.4884
Version
v1,v2
In Ch Ikey
SYYIRKGALNGKTB-UHFFFAOYSA-N
Ob Score
52.47852.47832952.47832925
Suppress
0
Num Hdonors
1
Drug Likeness
0.767
Num Hacceptors
2
Isomeric Smiles
CC1(CCC2=C(O1)C=CC(=C2)C(=O)O)C
Molecule Weight
206.26
Canonical Smiles
CC1(CCC2=C(O1)C=CC(=C2)C(=O)O)C
Herb Alias Names
2039-47-62,2-Dimethylchromane-6-carboxylic acid2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid2H-1-Benzopyran-6-carboxylic acid, 3,4-dihydro-2,2-dimethyl-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acidNSC7291CHEMBL610042,2-Dimethyl-6-carboxychromanSCHEMBL3880185
Molecular Weight
206.090
Molecular Weight
206.24
Molecular Formula
C12H14O3
Molecular Formula
C12H14O3
Molecular Formula
C12H14O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.767