IngredientID 18679

Ethyl4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3oxobutanoate

C30H30O12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18679
Core Entity Id: 23939
Source Entity Count: 1
Preferred Name: Ethyl4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3oxobutanoate
Name En
Pubchem Id: 139583835
Smiles Canonical: CCOC(=O)CC(=O)C(C1=C(C2=C(O1)C(=C(C(=C2O)C)O)C(=O)C)C)C3(C4=C(C(=C(C(=C4OC3=O)C(=O)C)O)C)O)C
Molecular Formula: C30H30O12
Molecular Weight: 582.5580
Inchikey: IQFPDFBETPHDNB-UHFFFAOYSA-N
Inchi: InChI=1S/C30H30O12/c1-8-40-16(34)9-15(33)20(26-10(2)17-22(35)11(3)23(36)18(13(5)31)27(17)41-26)30(7)21-25(38)12(4)24(37)19(14(6)32)28(21)42-29(30)39/h20,35-38H,8-9H2,1-7H3
Isomeric Smiles: CCOC(=O)CC(=O)C(C1=C(C2=C(O1)C(=C(C(=C2O)C)O)C(=O)C)C)C3(C4=C(C(=C(C(=C4OC3=O)C(=O)C)O)C)O)C
Cas Id
Ob Score
Mol Logp: 4.0685
Num H Donors: 4
Num H Acceptors: 12
Num Rotatable Bonds: 8
Drug Likeness: 0.1290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ethyl4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3oxobutanoate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ethyl4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3oxobutanoate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ethyl4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3oxobutanoate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

CHEBI:199851

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:199851

Role

alias

Source

itcmdb_public

Preferred

Name

Ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

Ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

Ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-1-benzofuran-3-yl)-3-oxobutanoate

Role

alias

Source

HERB_v2

Preferred

Name

ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-1-benzofuran-3-yl)-3-oxobutanoate

Role

alias

Source

itcmdb_public

Preferred

Name

ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzouran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-1-benzouran-3-yl)-3-oxobutanoate

Role

alias

Source

HERB_v2

Preferred

Name

ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzouran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-1-benzouran-3-yl)-3-oxobutanoate

Role

alias

Source

itcmdb_public

Preferred

Name

ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2, 3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4, 6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate

Role

alias

Source

TCMBank

Preferred

Name

ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate

Role

alias

Source

itcmdb_public

Preferred

Name

ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

CHEBI:199851Ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoic acidEthyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoic acidethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-1-benzofuran-3-yl)-3-oxobutanoateethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzouran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-1-benzouran-3-yl)-3-oxobutanoateethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2, 3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4, 6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoateethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN025866

Tcmid

4260942611

Pub Chem

139583835

Tcmbank

TCMBANKIN033008

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H30O12/c1-8-40-16(34)9-15(33)20(26-10(2)17-22(35)11(3)23(36)18(13(5)31)27(17)41-26)30(7)21-25(38)12(4)24(37)19(14(6)32)28(21)42-29(30)39/h20,35-38H,8-9H2,1-7H3

Mol Wt

582.5580000000004

Smiles

CCOC(=O)CC(=O)C(C1=C(C2=C(O1)C(=C(C(=C2O)C)O)C(=O)C)C)C3(C4=C(C(=C(C(=C4OC3=O)C(=O)C)O)C)O)C

Mol Log P

4.068460000000003

In Ch Ikey

IQFPDFBETPHDNB-UHFFFAOYSA-N

Num Hdonors

Drug Likeness

0.129

Num Hacceptors

Isomeric Smiles

CCOC(=O)CC(=O)C(C1=C(C2=C(O1)C(=C(C(=C2O)C)O)C(=O)C)C)C3(C4=C(C(=C(C(=C4OC3=O)C(=O)C)O)C)O)C

Canonical Smiles

CCOC(=O)CC(=O)C(C1=C(C2=C(O1)C(=C(C(=C2O)C)O)C(=O)C)C)C3(C4=C(C(=C(C(=C4OC3=O)C(=O)C)O)C)O)C

Herb Alias Names

ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoateCHEBI:199851ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-1-benzofuran-3-yl)-3-oxobutanoateEthyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoic acidethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzouran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-1-benzouran-3-yl)-3-oxobutanoateEthyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoic acid

Molecular Weight

582.6 g/mol

Molecular Formula

C30H30O12

Molecular Formula

C30H30O12

Num Rotatable Bonds