IngredientID 17285
Dimethyl ester of(1alpha,2alpha,3alpha,4alpha)-2,4-bis(3,4-dihydroxyphenyl)-1,3-cyclobutanedicarboxylicacid
C20H20O8
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17285
- Core Entity Id
- 22382
- Source Entity Count
- 1
- Preferred Name
- Dimethyl ester of(1alpha,2alpha,3alpha,4alpha)-2,4-bis(3,4-dihydroxyphenyl)-1,3-cyclobutanedicarboxylicacid
- Name En
- Pubchem Id
- 639638
- Smiles Canonical
- COC(=O)C1C(C(C1C2=CC(=C(C=C2)O)O)C(=O)OC)C3=CC(=C(C=C3)O)O
- Molecular Formula
- C20H20O8
- Molecular Weight
- 388.3720
- Inchikey
- DKLFNCPAHCKZMU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H20O8/c1-27-19(25)17-15(9-3-5-11(21)13(23)7-9)18(20(26)28-2)16(17)10-4-6-12(22)14(24)8-10/h3-8,15-18,21-24H,1-2H3
- Isomeric Smiles
- COC(=O)C1C(C(C1C2=CC(=C(C=C2)O)O)C(=O)OC)C3=CC(=C(C=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9684
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dimethyl ester of (1-alpha,2-alpha,3-alpha,4-alpha)-2,4-bis(3,4-dihydroxyphenyl)-1,3-cyclobutanedicarboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dimethyl ester of(1alpha,2alpha,3alpha,4alpha)-2,4-bis(3,4-dihydroxyphenyl)-1,3-cyclobutanedicarboxylicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dimethyl ester of(1alpha,2alpha,3alpha,4alpha)-2,4-bis(3,4-dihydroxyphenyl)-1,3-cyclobutanedicarboxylicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CBDE-10
Role
alias
Source
HERB_v2
Preferred
No
Name
CBDE-10
Role
alias
Source
itcmdb_public
Preferred
No
Name
dimethyl ester of(1α,2α,3α,4α)-2,4-bis(3,4-dihydroxyphenyl)-1,3-cyclobutanedicarboxylicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Dimethyl ester of (1-alpha,2-alpha,3-alpha,4-alpha)-2,4-bis(3,4-dihydroxyphenyl)-1,3-cyclobutanedicarboxylic acidCBDE-10dimethyl ester of(1α,2α,3α,4α)-2,4-bis(3,4-dihydroxyphenyl)-1,3-cyclobutanedicarboxylicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024065
Tcmid
6350
Pub Chem
639638
Tcmbank
TCMBANKIN013499
Etcm Ingredient
Dimethyl ester of (1-alpha,2-alpha,3-alpha,4-alpha)-2,4-bis(3,4-dihydroxyphenyl)-1,3-cyclobutanedicarboxylic acid
Itcmdb Generated
ITX-INGREDIENT-B4C125BD2DF8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O8/c1-27-19(25)17-15(9-3-5-11(21)13(23)7-9)18(20(26)28-2)16(17)10-4-6-12(22)14(24)8-10/h3-8,15-18,21-24H,1-2H3
Mol Wt
388.3720000000001
Smiles
COC(=O)C1C(C(C1C2=CC(=C(C=C2)O)O)C(=O)OC)C3=CC(=C(C=C3)O)O
Mol Log P
1.9684
In Ch Ikey
DKLFNCPAHCKZMU-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.461
Num Hacceptors
8
Isomeric Smiles
COC(=O)C1C(C(C1C2=CC(=C(C=C2)O)O)C(=O)OC)C3=CC(=C(C=C3)O)O
Canonical Smiles
COC(=O)C1C(C(C1C2=CC(=C(C=C2)O)O)C(=O)OC)C3=CC(=C(C=C3)O)O
Herb Alias Names
CBDE-10
Molecular Weight
388.120
Molecular Formula
C20H20O8
Molecular Formula
C20H20O8
Molecular Formula
C20H20O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.461