IngredientID 12119

Behenic acid

C22H44O2

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Herb: 12Ingredient: 1Target: 5Links: 17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12119
Core Entity Id: 16640
Source Entity Count: 1
Preferred Name: Behenic acid
Name En
Pubchem Id: 8215
Smiles Canonical: C(O[H])(=O)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])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]
Molecular Formula: C22H44O2
Molecular Weight: 340.5920
Inchikey: UKMSUNONTOPOIO-UHFFFAOYSA-N
Inchi: InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
Isomeric Smiles: CCCCCCCCCCCCCCCCCCCCCC(=O)O
Cas Id
Ob Score: 15.6884
Mol Logp: 7.8929
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 20
Drug Likeness: 0.2290
Polar Surface Area: 37.0000
Molecular Volume: 274.0000
Alogp: 9.0000

Names

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

Name

Behenic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Behenic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Behenic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Behenic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Docosanoic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Docosanoic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Docosanoic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

behenic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

behenic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

docosanoic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

沙菀子;白扁豆

Role

TCM_name

Source

TCMBank

Preferred

Name

补骨脂

Role

TCM_name

Source

TCMBank

Preferred

Name

BU GU ZHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Malaytea Scurfpea

Role

TCM_name_en

Source

TCMBank

Preferred

Name

SHA WAN ZI;Dolichos lablab

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1-Docosanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

1-Docosanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

112-85-6

Role

alias

Source

HERB_v2

Preferred

Name

112-85-6

Role

alias

Source

itcmdb_public

Preferred

Name

Behenic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Behenic acid

Role

alias

Source

HERB_v2

Preferred

Name

Docosanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

Docosanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Docosoic acid

Role

alias

Source

HERB_v2

Preferred

Name

Docosoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Glycon B-70

Role

alias

Source

HERB_v2

Preferred

Name

Glycon B-70

Role

alias

Source

itcmdb_public

Preferred

Name

Hydrofol 2022-55

Role

alias

Source

HERB_v2

Preferred

Name

Hydrofol 2022-55

Role

alias

Source

itcmdb_public

Preferred

Name

Hydrofol Acid 560

Role

alias

Source

itcmdb_public

Preferred

Name

Hydrofol Acid 560

Role

alias

Source

HERB_v2

Preferred

Name

Hystrene 5522

Role

alias

Source

HERB_v2

Preferred

Name

Hystrene 5522

Role

alias

Source

itcmdb_public

Preferred

Name

N-DOCOSANOIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

N-DOCOSANOIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

behenic acid

Role

alias

Source

TCMBank

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

2.补阳药(22-23)

Role

level2_name

Source

TCMBank

Preferred

Name

yang-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

Docosanic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

羌活;干地黄

Role

TCM_name

Source

TCMBank

Preferred

Name

BU GU ZHI;QIANG HUO;GAN DI HUANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Malaytea Scurfpea ;Incised Notopterygium;Adhesive Rehmannia Dried Root

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Docosanoic Acid沙菀子;白扁豆补骨脂BU GU ZHIMalaytea ScurfpeaSHA WAN ZI;Dolichos lablab1-Docosanoic acid112-85-6Docosoic acidGlycon B-70Hydrofol 2022-55Hydrofol Acid 560Hystrene 5522N-DOCOSANOIC ACID13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinalDocosanic acid羌活;干地黄BU GU ZHI;QIANG HUO;GAN DI HUANGMalaytea Scurfpea ;Incised Notopterygium;Adhesive Rehmannia Dried Root

Cross References

Trusted external identifiers retained for this final record.

Cas

112-85-6

Herb

HBIN017698HBIN017699HBIN024356HBIN024358HBIN036503

Npass

NPC153843NPC184924

Tcmid

250842760333306363806536

Sym Map

SMIT02407SMIT02540SMIT22536

Tcm Id

4749

Pub Chem

8215

Tcmbank

TCMBANKIN045903TCMBANKIN052180TCMBANKIN061118TCMBANKIN055811

Etcm Ingredient

behenic acid

Itcmdb Generated

ITX-INGREDIENT-3DE77DF65500ITX-INGREDIENT-4A9C7351840FITX-INGREDIENT-D0750E1A25F0ITX-INGREDIENT-D4C81C3E8C31ITX-INGREDIENT-B620B5FA4BD4

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

Mol Wt

340.592

Smiles

C(O[H])(=O)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])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]CCCCCCCCCCCCCCCCCCCCCC(=O)O

37 Flag

C Count

Mol Log P

7.892900000000008

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

UKMSUNONTOPOIO-UHFFFAOYSA-N

Ob Score

15.688449

Suppress

Tcm Name

沙菀子;白扁豆补骨脂

Tcm Name2

BU GU ZHI

Mol2 Path

/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/沙菀子/structure/docosanoic acid.mol2/TCM_database/2007_3d_all/06537.mol2

Reference

2, 4309, 4369

Num Hdonors

Tcm Name En

Malaytea ScurfpeaSHA WAN ZI;Dolichos lablab

Level1 Name

13.补虚药(60-62)

Level2 Name

2.补阳药(22-23)

Num H Donors

Drug Likeness

0.229

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

yang-tonifying medicinal

Isomeric Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)O

Molecule Weight

340.588

Num H Acceptors

Canonical Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)O

Herb Alias Names

Docosanoic acid112-85-61-Docosanoic acidN-DOCOSANOIC ACIDHydrofol Acid 560Hydrofol 2022-55Glycon B-70Docosoic acidHystrene 5522

Molecular Weight

340.330

Molecular Volume

274

Molecular Weight

340.6 g/mol341

Molecule Formula

C22H44O2

Molecular Formula

C22H44O2

Molecular Formula

C22H44O2

Molecular Formula

C22H44O2

Num Rotatable Bonds

Link Ingredient Id

2407.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.013

Quantitative Estimate Of Drug Likeness（Qed）

0.229