IngredientID 9860

Agrimophol

C26H34O8

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 3Ingredient: 1Links: 3

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9860
Core Entity Id: 14128
Source Entity Count: 1
Preferred Name: Agrimophol
Name En
Pubchem Id: 442901
Smiles Canonical: CCCC(=O)C1=C(C(=C(C(=C1O)CC2(C(=C(C(=C(C2=O)C(=O)C(C)CC)O)C)O)C)O)C)OC
Molecular Formula: C26H34O8
Molecular Weight: 474.5500
Inchikey: NQGCBDWQKDAGTK-RYZVSIALSA-N
Inchi: InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3/t12-,26+/m1/s1
Isomeric Smiles: CCCC(=O)C1=C(C(=C(C(=C1O)C[C@]2(C(=C(C(=C(C2=O)C(=O)[C@H](C)CC)O)C)O)C)O)C)OC
Cas Id
Ob Score
Mol Logp: 4.7884
Num H Donors: 4
Num H Acceptors: 8
Num Rotatable Bonds: 9
Drug Likeness: 0.2960
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Agrimophol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Agrimophol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Agrimophol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Agrimophol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Agrimophol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

仙鹤草根芽

Role

TCM_name

Source

TCMBank

Preferred

Name

XIAN HE CAO GEN YA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Argimonia Rhizome

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(6S)-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one

Role

alias

Source

HERB_v2

Preferred

Name

(6S)-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:2518

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:2518

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20984297

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20984297

Role

alias

Source

HERB_v2

Preferred

Name

Q27105699

Role

alias

Source

HERB_v2

Preferred

Name

Q27105699

Role

alias

Source

itcmdb_public

Preferred

Name

Agrimophol(Um)

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Agrimophol(um)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

仙鹤草; 仙鹤草根芽; 龙芽草

Role

TCM_name

Source

TCMBank

Preferred

Name

XIAN HE CAO; XIAN HE CAO GEN YA; LONG YA CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Argimonia ; Japanese Argimonia Rhizome ; Hairyvein Agrimonia

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

仙鹤草根芽XIAN HE CAO GEN YAJapanese Argimonia Rhizome(6S)-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-oneCHEBI:2518DTXSID20984297Q27105699Agrimophol(Um)仙鹤草; 仙鹤草根芽; 龙芽草XIAN HE CAO; XIAN HE CAO GEN YA; LONG YA CAOJapanese Argimonia ; Japanese Argimonia Rhizome ; Hairyvein Agrimonia

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN014905HBIN014907

Tcmid

76230116

Sym Map

SMIT14194SMIT19064

Tcm Id

19457214577109

Pub Chem

44290198047217

Tcmbank

TCMBANKIN039869TCMBANKIN055015TCMBANKIN060760

Etcm Ingredient

AgrimopholAgrimophol(um)

Itcmdb Generated

ITX-INGREDIENT-E43B3DD736CEITX-INGREDIENT-69BAA185773FITX-INGREDIENT-6CE523CC956BITX-INGREDIENT-E6171095D955

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3/t12-,26+/m1/s1

Mol Wt

474.5500000000002

Smiles

CCCC(=O)C1=C(C(=C(C(=C1O)CC2(C(=C(C(=C(C2=O)C(=O)C(C)CC)O)C)O)C)O)C)OCc1(OC([H])([H])[H])c(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])c(O[H])c(C([H])([H])[C@]2(C([H])([H])[H])C(=O)C(C([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)=C(O[H])C(C([H])([H])[H])=C2O[H]) c(O[H])c1C([H])([H])[H]

Mol Log P

4.788420000000005

Version

v1,v2

In Ch Ikey

NQGCBDWQKDAGTK-RYZVSIALSA-N

Suppress

Tcm Name

仙鹤草根芽

Tcm Name2

XIAN HE CAO GEN YA

Mol2 Path

/TCM_database/2007_3d_all/00762.mol2

Reference

1, 2, 4, 5, 6, 5501, 5507, 5508

Num Hdonors

Tcm Name En

Japanese Argimonia Rhizome

Drug Likeness

0.296

Num Hacceptors

Isomeric Smiles

CCCC(=O)C1=C(C(=C(C(=C1O)C[C@]2(C(=C(C(=C(C2=O)C(=O)[C@H](C)CC)O)C)O)C)O)C)OC

Canonical Smiles

CCCC(=O)C1=C(C(=C(C(=C1O)CC2(C(=C(C(=C(C2=O)C(=O)C(C)CC)O)C)O)C)O)C)OC

Herb Alias Names

(6S)-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-oneCHEBI:2518DTXSID20984297Q27105699

Molecular Weight

474.230

Molecular Weight

474.5 g/mol

Molecule Formula

C26H34O8

Molecular Formula

C26H34O8

Molecular Formula

C26H34O8

Molecular Formula

C26H34O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.038

Quantitative Estimate Of Drug Likeness（Qed）

0.410