IngredientID 12697

Bifendate

C20H18O10

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Herb: 3Ingredient: 1Target: 10Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12697
Core Entity Id: 17283
Source Entity Count: 1
Preferred Name: Bifendate
Name En
Pubchem Id: 108213
Smiles Canonical: COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2
Molecular Formula: C20H18O10
Molecular Weight: 418.3540
Inchikey: JMZOMFYRADAWOG-UHFFFAOYSA-N
Inchi: InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3
Isomeric Smiles: COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2
Cas Id: 73536-69-3
Ob Score: 31.0978
Mol Logp: 2.4014
Num H Donors: 0
Num H Acceptors: 10
Num Rotatable Bonds: 5
Drug Likeness: 0.6720
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Bifendate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Bifendate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bifendate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Bifendate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bifendate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Bifendate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dimethyl 4,4'-dimethoxy-5,6

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dimethyl 4,4'-dimethoxy-5,6

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

dimethyl 4,4'-dimethoxy-5,6

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(4,4'-Bi-1,3-benzodioxole)-5,5'-dicarboxylic acid, 7,7'-dimethoxy-, dimethyl ester

Role

alias

Source

TCMBank

Preferred

Name

.alpha.-ddb

Role

alias

Source

itcmdb_public

Preferred

Name

.alpha.-ddb

Role

alias

Source

HERB_v2

Preferred

Name

2,2'-Dimethoxycarbonyl-4,4'-dimethoxy-5,6,5',6'-bismethylenedioxybiphenyl

Role

alias

Source

TCMBank

Preferred

Name

4-(5-carbomethoxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

7,7'-Dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic acid dimethyl ester

Role

alias

Source

TCMBank

Preferred

Name

7,7'-Dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic acid dimethyl ester

Role

alias

Source

HERB_v2

Preferred

Name

7,7'-Dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic acid dimethyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

73536-69-3

Role

alias

Source

HERB_v2

Preferred

Name

73536-69-3

Role

alias

Source

TCMBank

Preferred

Name

73536-69-3

Role

alias

Source

itcmdb_public

Preferred

Name

AIDS-057851

Role

alias

Source

TCMBank

Preferred

Name

BRN 5461320

Role

alias

Source

TCMBank

Preferred

Name

Bifendatatum

Role

alias

Source

itcmdb_public

Preferred

Name

Bifendatatum

Role

alias

Source

HERB_v2

Preferred

Name

CCRIS 7767

Role

alias

Source

itcmdb_public

Preferred

Name

CCRIS 7767

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 7767

Role

alias

Source

HERB_v2

Preferred

Name

Dimethyl 4,4'-dimethoxy-5,6,5',6'-bis(methylenedioxy)biphenyl-2,2'-dicarboxylate

Role

alias

Source

TCMBank

Preferred

Name

Dimethyl 7,7'-dimethoxy-(4,4'-Bi-1,3-benzodioxole)-5,5'-dicarboxylate

Role

alias

Source

TCMBank

Preferred

Name

Dimethyl 7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5,5'-dicarboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

Dimethyl 7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5,5'-dicarboxylate

Role

alias

Source

HERB_v2

Preferred

Name

Dimethyl dicarboxylate biphenyl

Role

alias

Source

itcmdb_public

Preferred

Name

Dimethyl dicarboxylate biphenyl

Role

alias

Source

HERB_v2

Preferred

Name

Dimethyl-4,4'-dimethoxyl-5,6,5',6'-dimethylenedioxybiphenyl-2,2'-dicarboxylate

Role

alias

Source

TCMBank

Preferred

Name

Diphenyl dimethyl bicarboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

Diphenyl dimethyl bicarboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Dimethyl 4,4'-dimethoxy-5,6(4,4'-Bi-1,3-benzodioxole)-5,5'-dicarboxylic acid, 7,7'-dimethoxy-, dimethyl ester.alpha.-ddb2,2'-Dimethoxycarbonyl-4,4'-dimethoxy-5,6,5',6'-bismethylenedioxybiphenyl4-(5-carbomethoxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid methyl ester7,7'-Dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic acid dimethyl ester7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylic acid methyl ester73536-69-3AIDS-057851BRN 5461320BifendatatumCCRIS 7767Dimethyl 4,4'-dimethoxy-5,6,5',6'-bis(methylenedioxy)biphenyl-2,2'-dicarboxylateDimethyl 7,7'-dimethoxy-(4,4'-Bi-1,3-benzodioxole)-5,5'-dicarboxylateDimethyl 7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5,5'-dicarboxylateDimethyl dicarboxylate biphenylDimethyl-4,4'-dimethoxyl-5,6,5',6'-dimethylenedioxybiphenyl-2,2'-dicarboxylateDiphenyl dimethyl bicarboxylatemethyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Cas

73536-69-3

Herb

HBIN018494HBIN024050

Tcmsp

MOL000387

Sym Map

SMIT03000

Tcm Id

4858

Pub Chem

108213

Tcmbank

TCMBANKIN017578TCMBANKIN034759

Etcm Ingredient

Bifendate

Itcmdb Generated

ITX-INGREDIENT-4998E9520DB2

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3

Mol Wt

418.3540000000002

Cas Id

73536-69-3

Smiles

COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2

Mol Log P

2.4014

Version

v1,v2

In Ch Ikey

JMZOMFYRADAWOG-UHFFFAOYSA-N

Ob Score

31.0978239131.09782431.098

Suppress

Num Hdonors

Drug Likeness

0.672

Num Hacceptors

Isomeric Smiles

COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2

Molecule Weight

418.38

Canonical Smiles

COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2

Herb Alias Names

73536-69-3BifendatatumDimethyl 7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5,5'-dicarboxylate.alpha.-ddbCCRIS 7767methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylateDimethyl dicarboxylate biphenylDiphenyl dimethyl bicarboxylate7,7'-Dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic acid dimethyl ester

Molecular Weight

418.090

Molecular Weight

418.35

Molecular Formula

C20H18O10

Molecular Formula

C20H18O10

Molecular Formula

C20H18O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.032

Quantitative Estimate Of Drug Likeness（Qed）

0.672