IngredientID 38061

12-gingerol

C23H38O4

Relationship Network

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Herb: 2Ingredient: 1Target: 6Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 38061
Core Entity Id: 61532
Source Entity Count: 1
Preferred Name: 12-gingerol
Name En
Pubchem Id: 118547702
Smiles Canonical: CCCCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Molecular Formula: C23H38O4
Molecular Weight: 378.5530
Inchikey: HQXJXOYLPWCMGL-HXUWFJFHSA-N
Inchi: InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3
Isomeric Smiles: CCCCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Cas Id
Ob Score: 17.8100
Mol Logp: 5.5744
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 16
Drug Likeness: 0.3690
Polar Surface Area: 67.0000
Molecular Volume: 284.0000
Alogp: 6.0000

Names

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

Name

[12]-Gingerol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

12-Gingerol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

12-gingerol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

12-gingerol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

[12]-Gingerol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

[12]-Gingerol

Role

preferred

Source

ETCM_v2

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

Name

(+/-)-[12]-Gingerol

Role

alias

Source

itcmdb_public

Preferred

Name

(+/-)-[12]-Gingerol

Role

alias

Source

HERB_v2

Preferred

Name

5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-hexadecanone, 9CI

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-hexadecanone, 9CI

Role

alias

Source

HERB_v2

Preferred

Name

5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadecan-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadecan-3-one

Role

alias

Source

HERB_v2

Preferred

Name

77333-95-0

Role

alias

Source

HERB_v2

Preferred

Name

77333-95-0

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040736408

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040736408

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:169737

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:169737

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60873732

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60873732

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL17301613

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL17301613

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

[12]-Gingerol干姜GAN JIANGCommon Ginger Dried Rhizome(+/-)-[12]-Gingerol5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-hexadecanone, 9CI5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadecan-3-one77333-95-0AKOS040736408CHEBI:169737DTXSID60873732SCHEMBL17301613

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN000859HBIN000860

Npass

NPC108482NPC113492

Tcmid

310318397

Tcmsp

MOL002469

Sym Map

SMIT04696SMIT15553SMIT19208

Pub Chem

1185477025317599

Tcmbank

TCMBANKIN002316TCMBANKIN023510TCMBANKIN061010

Etcm Ingredient

12-Gingerol[12]-Gingerol

Itcmdb Generated

ITX-INGREDIENT-69216F75DA23ITX-INGREDIENT-7E2EDA245911ITX-INGREDIENT-C3D390096DB6ITX-INGREDIENT-E6D9148183F7

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3/t20-/m1/s1

Mol Wt

378.5530000000001

Smiles

CCCCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)Oc1(O[H])c(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])( [H])[H])O[H])c([H])c1[H]

37 Flag

C Count

Mol Log P

5.574400000000008

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

HQXJXOYLPWCMGL-HXUWFJFHSA-NHQXJXOYLPWCMGL-UHFFFAOYSA-N

Ob Score

17.8117.81024917.81024936

Suppress

Tcm Name

干姜生姜

Tcm Name2

GAN JIANG

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/生姜/structure/12-gingerol.mol2/TCM_database/2007_3d_all/08398.mol2

Reference

Num Hdonors

Tcm Name En

Common Ginger Dried RhizomeZingiber officinale

Level1 Name

1.解表药(28-28)

Level2 Name

1.发散风寒药(16-16)

Num H Donors

Drug Likeness

0.369

Num Hacceptors

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-cold-dispersing

Isomeric Smiles

CCCCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)OCCCCCCCCCCC[C@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O

Molecule Weight

378.61

Num H Acceptors

Canonical Smiles

CCCCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O

Herb Alias Names

5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadecan-3-one(+/-)-[12]-GingerolDTXSID60873732CHEBI:16973777333-95-05-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-hexadecanone, 9CI

Molecular Weight

378.280

Molecular Volume

284

Molecular Weight

378.5 g/mol379

Molecule Formula

C23H38O4

Molecular Formula

C23H38O4

Molecular Formula

C23H38O4

Molecular Formula

C23H38O4

Num Rotatable Bonds

Link Ingredient Id

4696.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.8170.897

Quantitative Estimate Of Drug Likeness（Qed）

0.369