IngredientID 7266

5 ξ-hydroxy-1-(4-hydroxy-3,5-dimethoxy-phenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone

C22H28O7

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7266
Core Entity Id: 11258
Source Entity Count: 1
Preferred Name: 5 ξ-hydroxy-1-(4-hydroxy-3,5-dimethoxy-phenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone
Name En
Pubchem Id: 21770240
Smiles Canonical: CC(C(C1=CC(=C(C(=C1)OC)OC)O)O)OC2=C(C=C(C=C2OC)CC=C)OC
Molecular Formula: C22H28O7
Molecular Weight: 404.4590
Inchikey: FIUKDYRAJAEJPH-RBZFPXEDSA-N
Inchi: InChI=1S/C22H28O7/c1-7-8-14-9-17(25-3)22(18(10-14)26-4)29-13(2)20(24)15-11-16(23)21(28-6)19(12-15)27-5/h7,9-13,20,23-24H,1,8H2,2-6H3/t13-,20-/m0/s1
Isomeric Smiles: C[C@@H]([C@@H](C1=CC(=C(C(=C1)OC)OC)O)O)OC2=C(C=C(C=C2OC)CC=C)OC
Cas Id
Ob Score
Mol Logp: 3.6560
Num H Donors: 2
Num H Acceptors: 7
Num Rotatable Bonds: 10
Drug Likeness: 0.5850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

5 Ξ-Hydroxy-1-(4-Hydroxy-3,5-Dimethoxy-Phenyl)-7-(4-Hydroxy-3-Methoxyphenyl)-3-Heptanone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

5 ξ-hydroxy-1-(4-hydroxy-3,5-dimethoxy-phenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5 ξ-hydroxy-1-(4-hydroxy-3,5-dimethoxy-phenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

5ξ-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5ξ-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

干姜

Role

TCM_name

Source

TCMBank

Preferred

Name

GAN JIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Ginger Dried Rhizome

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

5ξ-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone干姜GAN JIANGCommon Ginger Dried Rhizome

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011967

Tcmid

1017717661

Sym Map

SMIT15849

Pub Chem

21770240

Tcmbank

TCMBANKIN020634

Etcm Ingredient

5ξ-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone

Itcmdb Generated

ITX-INGREDIENT-174BAA250B1EITX-INGREDIENT-7C9514064B96

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H28O7/c1-7-8-14-9-17(25-3)22(18(10-14)26-4)29-13(2)20(24)15-11-16(23)21(28-6)19(12-15)27-5/h7,9-13,20,23-24H,1,8H2,2-6H3/t13-,20-/m0/s1

Mol Wt

404.4590000000002

Mol Log P

3.656000000000003

Version

v1,v2

In Ch Ikey

FIUKDYRAJAEJPH-RBZFPXEDSA-N

Suppress

Tcm Name

干姜

Tcm Name2

GAN JIANG

Mol2 Path

/TCM_database/2007_3d_all/10178.mol2

Reference

660

Num Hdonors

Tcm Name En

Common Ginger Dried Rhizome

Drug Likeness

0.585

Num Hacceptors

Isomeric Smiles

C[C@@H]([C@@H](C1=CC(=C(C(=C1)OC)OC)O)O)OC2=C(C=C(C=C2OC)CC=C)OC

Canonical Smiles

CC(C(C1=CC(=C(C(=C1)OC)OC)O)O)OC2=C(C=C(C=C2OC)CC=C)OC

Molecular Weight

404.180

Molecule Formula

C22H28O7

Molecular Formula

C22H28O7

Molecular Formula

C22H28O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.920

Quantitative Estimate Of Drug Likeness（Qed）

0.529