IngredientID 9837

Agrimol c

C36H44O12

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9837
Core Entity Id: 14102
Source Entity Count: 1
Preferred Name: Agrimol c
Name En
Pubchem Id: 442900
Smiles Canonical: CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O
Molecular Formula: C36H44O12
Molecular Weight: 668.7360
Inchikey: PFWJPXGNICZIQB-UHFFFAOYSA-N
Inchi: InChI=1S/C36H44O12/c1-8-11-22(37)25-31(43)20(14-18-28(40)16(4)35(47-6)26(33(18)45)23(38)12-9-2)30(42)21(32(25)44)15-19-29(41)17(5)36(48-7)27(34(19)46)24(39)13-10-3/h40-46H,8-15H2,1-7H3
Isomeric Smiles: CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O
Cas Id: 55785-59-6
Ob Score: 3.0118
Mol Logp: 6.3898
Num H Donors: 7
Num H Acceptors: 12
Num Rotatable Bonds: 15
Drug Likeness: 0.0880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Agrimol C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Agrimol C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Agrimol C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Agrimol c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Agrimol c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1-Butanone,1,1'-[[2,4,6-trihydroxy-5-(1-oxobutyl)-1,3-phenylene]bis[methylene(2,4-dihydroxy-6-methoxy-5-methyl-3,1-phenylene)]]bis-(9CI)

Role

alias

Source

TCMBank

Preferred

Name

1-[3,5-BIS[(3-BUTANOYL-2,6-DIHYDROXY-4-METHOXY-5-METHYL-PHENYL)METHYL]-2,4,6-TRIHYDROXY-PHENYL]BUTAN-1-ONE

Role

alias

Source

TCMBank

Preferred

Name

1-[3,5-bis(3-butyryl-2,6-dihydroxy-4-methoxy-5-methyl-benzyl)-2,4,6-trihydroxy-phenyl]butan-1-one

Role

alias

Source

TCMBank

Preferred

Name

1-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]butan-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

1-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]butan-1-one

Role

alias

Source

HERB_v2

Preferred

Name

1-[3,5-bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]butan-1-one

Role

alias

Source

TCMBank

Preferred

Name

55785-59-6

Role

alias

Source

TCMBank

Preferred

Name

55785-59-6

Role

alias

Source

itcmdb_public

Preferred

Name

55785-59-6

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9DLW

Role

alias

Source

TCMBank

Preferred

Name

AC1L9DLW

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L9DLW

Role

alias

Source

HERB_v2

Preferred

Name

AG-F-95444

Role

alias

Source

itcmdb_public

Preferred

Name

AG-F-95444

Role

alias

Source

TCMBank

Preferred

Name

AG-F-95444

Role

alias

Source

HERB_v2

Preferred

Name

C10669

Role

alias

Source

HERB_v2

Preferred

Name

C10669

Role

alias

Source

TCMBank

Preferred

Name

C10669

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:2516

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:2516

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:2516

Role

alias

Source

itcmdb_public

Preferred

Name

CTK5A4177

Role

alias

Source

HERB_v2

Preferred

Name

CTK5A4177

Role

alias

Source

TCMBank

Preferred

Name

CTK5A4177

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID50331997

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID50331997

Role

alias

Source

TCMBank

Preferred

Name

DTXSID50331997

Role

alias

Source

itcmdb_public

Preferred

Name

KB-217200

Role

alias

Source

TCMBank

Preferred

Name

Q27105697

Role

alias

Source

HERB_v2

Preferred

Name

Q27105697

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC4098828

Role

alias

Source

TCMBank

Preferred

Name

agrimol c

Role

alias

Source

TCMBank

Preferred

Name

龙芽草; 仙鹤草

Role

TCM_name

Source

TCMBank

Preferred

Name

LONG YA CAO; XIAN HE CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Hairyvein Agrimonia; Japanese Argimonia

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1-Butanone,1,1'-[[2,4,6-trihydroxy-5-(1-oxobutyl)-1,3-phenylene]bis[methylene(2,4-dihydroxy-6-methoxy-5-methyl-3,1-phenylene)]]bis-(9CI)1-[3,5-BIS[(3-BUTANOYL-2,6-DIHYDROXY-4-METHOXY-5-METHYL-PHENYL)METHYL]-2,4,6-TRIHYDROXY-PHENYL]BUTAN-1-ONE1-[3,5-bis(3-butyryl-2,6-dihydroxy-4-methoxy-5-methyl-benzyl)-2,4,6-trihydroxy-phenyl]butan-1-one1-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]butan-1-one1-[3,5-bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]butan-1-one55785-59-6AC1L9DLWAG-F-95444C10669CHEBI:2516CTK5A4177DTXSID50331997KB-217200Q27105697ZINC4098828龙芽草; 仙鹤草LONG YA CAO; XIAN HE CAOHairyvein Agrimonia; Japanese Argimonia

Cross References

Trusted external identifiers retained for this final record.

Cas

55785-59-6

Herb

HBIN014882

Npass

NPC94118

Tcmid

754

Tcmsp

MOL006183

Sym Map

SMIT07840SMIT14188

Pub Chem

442900

Tcmbank

TCMBANKIN011285TCMBANKIN055013

Etcm Ingredient

Agrimol C

Itcmdb Generated

ITX-INGREDIENT-686C5C4EEBF0ITX-INGREDIENT-329E42736042

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C36H44O12/c1-8-11-22(37)25-31(43)20(14-18-28(40)16(4)35(47-6)26(33(18)45)23(38)12-9-2)30(42)21(32(25)44)15-19-29(41)17(5)36(48-7)27(34(19)46)24(39)13-10-3/h40-46H,8-15H2,1-7H3

Mol Wt

668.7360000000003

Cas Id

55785-59-6

Smiles

CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O

Mol Log P

6.389840000000012

Version

v1,v2

In Ch Ikey

PFWJPXGNICZIQB-UHFFFAOYSA-N

Ob Score

3.0117643.0117644313.012

Suppress

Tcm Name

龙芽草; 仙鹤草

Tcm Name2

LONG YA CAO; XIAN HE CAO

Mol2 Path

/TCM_database/2003_3d_all/226.mol2

Reference

2, 658

Num Hdonors

Tcm Name En

Hairyvein Agrimonia; Japanese Argimonia

Drug Likeness

0.088

Num Hacceptors

Isomeric Smiles

CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O

Molecule Weight

668.8

Canonical Smiles

CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O

Herb Alias Names

55785-59-61-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]butan-1-oneC10669AC1L9DLWCTK5A4177CHEBI:2516DTXSID50331997AG-F-95444Q27105697

Molecular Weight

668.280

Molecular Weight

668.73

Molecule Formula

C36H44O12

Molecular Formula

C36H44O12

Molecular Formula

C36H44O12

Molecular Formula

C36H44O12

Num Rotatable Bonds

Link Ingredient Id

7840.0

Fda Maximum Daily Dose (Fdamdd)

0.048

Quantitative Estimate Of Drug Likeness（Qed）

0.088