IngredientID 5375

Cyclo-(ala-pro)

C8H12N2O2

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Herb: 5Ingredient: 1Target: 6Links: 17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5375
Core Entity Id: 9163
Source Entity Count: 1
Preferred Name: Cyclo-(ala-pro)
Name En
Pubchem Id: 13879951
Smiles Canonical: CC1C(=O)N2CCCC2C(=O)N1
Molecular Formula: C8H12N2O2
Molecular Weight: 168.1960
Inchikey: WSLYCILIEOFQPK-NTSWFWBYSA-N
Inchi: InChI=1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)/t5-,6+/m0/s1
Isomeric Smiles: C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1
Cas Id
Ob Score: 79.5920
Mol Logp: -0.5043
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 0
Drug Likeness: 0.5300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(3S,8As)-3-Methyl-2,3,6,7,8,8A-Hexahydropyrrolo[2,1-F]Pyrazine-1,4-Dione

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cyclo-(Ala-Pro)

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(3S,8As)-3-Methyl-2,3,6,7,8,8A-Hexahydropyrrolo[2,1-F]Pyrazine-1,4-Dione

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(3S,8aS)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(3S,8aS)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3s,8as)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(3s,8as)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cyclo-(Ala-Pro)

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cyclo-(Ala-Pro)

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cyclo-(Ala-Pro)

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cyclo-(ala-pro)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cyclo-(ala-pro)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

掌叶半夏

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHANG YE BAN XIA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Pedate Pinellia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3S,8AR)-3-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Role

alias

Source

HERB_v2

Preferred

Name

(3S,8AR)-3-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Role

alias

Source

HERB_v2

Preferred

Name

(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,8aS)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Role

alias

Source

HERB_v2

Preferred

Name

(3S,8aS)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,8aS)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-quinone

Role

alias

Source

TCMBank

Preferred

Name

125410-19-7

Role

alias

Source

itcmdb_public

Preferred

Name

125410-19-7

Role

alias

Source

HERB_v2

Preferred

Name

19943-29-4

Role

alias

Source

HERB_v2

Preferred

Name

19943-29-4

Role

alias

Source

itcmdb_public

Preferred

Name

36357-32-1

Role

alias

Source

itcmdb_public

Preferred

Name

36357-32-1

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:178074

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:178074

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2023636

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2023636

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2229106

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2229106

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclo(Ala-?Pro)

Role

alias

Source

HERB_v2

Preferred

Name

Cyclo(Ala-?Pro)

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclo(L-Ala-L-Pro)

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclo(L-Ala-L-Pro)

Role

alias

Source

HERB_v2

Preferred

Name

Cyclo(L-la--ro)

Role

alias

Source

HERB_v2

Preferred

Name

Cyclo(L-la--ro)

Role

alias

Source

itcmdb_public

Preferred

Name

Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-methyl-, (3S,8aR)- (9CI)

Role

alias

Source

itcmdb_public

Preferred

Name

Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-methyl-, (3S,8aR)- (9CI)

Role

alias

Source

HERB_v2

Preferred

Name

Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-methyl-, cis- (9CI)

Role

alias

Source

HERB_v2

Preferred

Name

Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-methyl-, cis- (9CI)

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL18196054

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL18196054

Role

alias

Source

HERB_v2

Preferred

Name

cis-Cyclo[L-Ala-L-Pro]

Role

alias

Source

HERB_v2

Preferred

Name

cis-Cyclo[L-Ala-L-Pro]

Role

alias

Source

itcmdb_public

Preferred

Name

cyclo(prolylalanyl)

Role

alias

Source

HERB_v2

Preferred

Name

cyclo(prolylalanyl)

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(3S,8As)-3-Methyl-2,3,6,7,8,8A-Hexahydropyrrolo[2,1-F]Pyrazine-1,4-Dione掌叶半夏ZHANG YE BAN XIAPedate Pinellia(3S,8AR)-3-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione(3S,8aS)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione(3S,8aS)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-quinone125410-19-719943-29-436357-32-1CHEBI:178074CHEMBL2023636CHEMBL2229106Cyclo(Ala-?Pro)Cyclo(L-Ala-L-Pro)Cyclo(L-la--ro)Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-methyl-, (3S,8aR)- (9CI)Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-methyl-, cis- (9CI)SCHEMBL18196054cis-Cyclo[L-Ala-L-Pro]cyclo(prolylalanyl)

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009701HBIN022116

Npass

NPC128005NPC84182

Tcmid

4462

Tcmsp

MOL010121

Sym Map

SMIT11192SMIT14841

Pub Chem

138799515325711

Tcmbank

TCMBANKIN011890TCMBANKIN039620

Etcm Ingredient

(3S,8aS)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dioneCyclo-(Ala-Pro)

Itcmdb Generated

ITX-INGREDIENT-21C56BBBA260ITX-INGREDIENT-76211A313898

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)/t5-,6+/m0/s1InChI=1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)/t5-,6-/m0/s1

Mol Wt

168.196

Mol Log P

-0.5043000000000004

Version

v1,v2

In Ch Ikey

WSLYCILIEOFQPK-NTSWFWBYSA-NWSLYCILIEOFQPK-WDSKDSINSA-N

Ob Score

79.59279.5921066979.592107

Suppress

Tcm Name

掌叶半夏

Tcm Name2

ZHANG YE BAN XIA

Mol2 Path

/TCM_database/2007_3d_all/04463.mol2

Reference

477, 2430, 2487, 4551

Num Hdonors

Tcm Name En

Pedate Pinellia

Drug Likeness

0.53

Num Hacceptors

Isomeric Smiles

C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1

Molecule Weight

168.22

Canonical Smiles

CC1C(=O)N2CCCC2C(=O)N1

Herb Alias Names

Cyclo(L-Ala-L-Pro)36357-32-1Cyclo(Ala-?Pro)(3S,8aS)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dionecyclo(prolylalanyl)Cyclo(L-la--ro)cis-Cyclo[L-Ala-L-Pro]CHEMBL2023636SCHEMBL18196054CHEBI:178074

Molecular Weight

168.090

Molecular Weight

168.19 g/mol168.22

Molecule Formula

C8H12N2O2

Molecular Formula

C8H12N2O2

Molecular Formula

C8H12N2O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.061

Quantitative Estimate Of Drug Likeness（Qed）

0.530