IngredientID 6297

4-o-methylpaeoniflorin

C24H30O11

Relationship Network

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Herb: 3Ingredient: 1Target: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6297
Core Entity Id: 10180
Source Entity Count: 1
Preferred Name: 4-o-methylpaeoniflorin
Name En
Pubchem Id: 46882921
Smiles Canonical: O([C@@](O[C@]1(OC([H])([H])[H])C2([H])[H])([H])[C@](C([H])([H])OC(c3c([H])c([H])c([H])c([H])c3[H])=O)([C@@]1([H])C4([H])[H])[C@]45O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C ([H])([H])O[H])O6)[C@@]25C([H])([H])[H]
Molecular Formula: C24H30O11
Molecular Weight: 494.4930
Inchikey: HBUSZOJOEGAJCJ-PHWFTUJASA-N
Inchi: InChI=1S/C24H30O11/c1-21-10-23(30-2)14-8-24(21,33-19-17(28)16(27)15(26)13(9-25)32-19)22(14,20(34-21)35-23)11-31-18(29)12-6-4-3-5-7-12/h3-7,13-17,19-20,25-28H,8-11H2,1-2H3/t13-,14+,15-,16+,17-,19+,20-,21+,22+,23-,24-/m1/s1
Isomeric Smiles: C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC
Cas Id
Ob Score: 25.7060
Mol Logp: -0.7034
Num H Donors: 4
Num H Acceptors: 11
Num Rotatable Bonds: 7
Drug Likeness: 0.3560
Polar Surface Area: 153.0000
Molecular Volume: 313.0000
Alogp: -1.0000

Names

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

Name

4-O-Methyl-Paeoniflorin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

4-O-methyl-paeoniflorin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4-O-methylpaeoniflorin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

4-o-methylpaeoniflorin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4-o-methylpaeoniflorin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

白芍

Role

TCM_name

Source

TCMBank

Preferred

Name

Paeonia lactiflora

Role

TCM_name_en

Source

TCMBank

Preferred

Name

CHEMBL1079202

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1079202

Role

alias

Source

HERB_v2

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.补血药 (6-7)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

4-O-Methyl-Paeoniflorin白芍Paeonia lactifloraCHEMBL107920213.补虚药(60-62)tonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN010793HBIN010794

Npass

NPC222102

Tcmid

33122

Tcmsp

MOL007011MOL007368

Sym Map

SMIT08529SMIT08816

Pub Chem

46882921

Tcmbank

TCMBANKIN048001TCMBANKIN060073

Etcm Ingredient

4-O-methylpaeoniflorin

Itcmdb Generated

ITX-INGREDIENT-84B8668B466DITX-INGREDIENT-D55CD28A8FC1

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-1

In Ch I

InChI=1S/C24H30O11/c1-21-10-23(30-2)14-8-24(21,33-19-17(28)16(27)15(26)13(9-25)32-19)22(14,20(34-21)35-23)11-31-18(29)12-6-4-3-5-7-12/h3-7,13-17,19-20,25-28H,8-11H2,1-2H3/t13-,14+,15-,16+,17-,19+,20-,21+,22+,23-,24-/m1/s1

Mol Wt

494.4930000000002

Smiles

O([C@@](O[C@]1(OC([H])([H])[H])C2([H])[H])([H])[C@](C([H])([H])OC(c3c([H])c([H])c([H])c([H])c3[H])=O)([C@@]1([H])C4([H])[H])[C@]45O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C ([H])([H])O[H])O6)[C@@]25C([H])([H])[H]

37 Flag

C Count

Mol Log P

-0.7033999999999991

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

HBUSZOJOEGAJCJ-PHWFTUJASA-N

Ob Score

25.70625.70632536

Suppress

Tcm Name

白芍

Mol2 Path

/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/白芍/3D/4-O-methyl-paeoniflorin.mol2

Num Hdonors

Tcm Name En

Paeonia lactiflora

Level1 Name

13.补虚药(60-62)

Level2 Name

3.补血药 (6-7)

Num H Donors

Drug Likeness

0.356

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

blood-tonifying medicinal

Isomeric Smiles

C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC

Molecule Weight

494.54

Num H Acceptors

Canonical Smiles

CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)OC

Herb Alias Names

CHEMBL1079202

Molecular Weight

494.180

Molecular Volume

313

Molecular Weight

494

Molecular Formula

C24H30O11

Molecular Formula

C24H30O11

Molecular Formula

C24H30O11

Num Rotatable Bonds

Molecular Polar Surface Area

153

Fda Maximum Daily Dose (Fdamdd)

0.016

Quantitative Estimate Of Drug Likeness（Qed）

0.356