IngredientID 29573

Pga(sup 1)

C20H32O4

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Herb: 4Ingredient: 1Reference: 1Target: 12Links: 17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29573
Core Entity Id: 36054
Source Entity Count: 1
Preferred Name: Pga(sup 1)
Name En
Pubchem Id: 22796709
Smiles Canonical: CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O
Molecular Formula: C20H32O4
Molecular Weight: 336.4720
Inchikey: BGKHCLZFGPIKKU-LDDQNKHRSA-N
Inchi: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
Isomeric Smiles: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O
Cas Id: 14152-28-4
Ob Score: 43.9825
Mol Logp: 4.2803
Num H Donors: 2
Num H Acceptors: 3
Num Rotatable Bonds: 13
Drug Likeness: 0.3890
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Pga(Sup 1)

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Prostaglandin A1

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

PGA(sup 1)

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pga(Sup 1)

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pga(sup 1)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pga(sup 1)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Prostaglandin A1

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Prostaglandin A1

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Prostaglandin a1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Prostaglandin a1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

prostaglandin a1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(13E)-(15S)-15-hydroxy-9-oxoprosta-10,13-dienoic acid

Role

alias

Source

TCMBank

Preferred

Name

(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oate

Role

alias

Source

TCMBank

Preferred

Name

(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oate

Role

alias

Source

SymMap_v2

Preferred

Name

(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid

Role

alias

Source

TCMBank

Preferred

Name

(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

14152-28-4

Role

alias

Source

HERB_v2

Preferred

Name

14152-28-4

Role

alias

Source

itcmdb_public

Preferred

Name

15a-Hydroxy-9-oxo-10,13E-prostadienoate

Role

alias

Source

itcmdb_public

Preferred

Name

15a-Hydroxy-9-oxo-10,13E-prostadienoate

Role

alias

Source

HERB_v2

Preferred

Name

3-Cyclopentene-1-heptanoic acid, 2-(3-hydroxy-1-octenyl)-5-oxo-

Role

alias

Source

TCMBank

Preferred

Name

7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-keto-1-cyclopent-3-enyl]enanthic acid

Role

alias

Source

TCMBank

Preferred

Name

7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopent-3-enyl]heptanoic acid

Role

alias

Source

TCMBank

Preferred

Name

7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-keto-1-cyclopent-3-enyl]enanthic acid

Role

alias

Source

TCMBank

Preferred

Name

7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopent-3-enyl]heptanoic acid

Role

alias

Source

TCMBank

Preferred

Name

7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

9-oxo-15S-hydroxy-10Z,13E-prostadienoic acid

Role

alias

Source

TCMBank

Preferred

Name

AIDS003354

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_001458

Role

alias

Source

TCMBank

Preferred

Name

Bio1_000197

Role

alias

Source

TCMBank

Preferred

Name

Bio1_000686

Role

alias

Source

TCMBank

Preferred

Name

Bio1_001175

Role

alias

Source

TCMBank

Preferred

Name

Bio2_000178

Role

alias

Source

TCMBank

Preferred

Name

Bio2_000658

Role

alias

Source

TCMBank

Preferred

Name

CBiol_001911

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:15545

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:15545

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:15545

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:57398

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:57398

Role

alias

Source

TCMBank

Preferred

Name

IDI1_033928

Role

alias

Source

TCMBank

Preferred

Name

KBio2_000178

Role

alias

Source

TCMBank

Preferred

Name

KBio2_002746

Role

alias

Source

TCMBank

Preferred

Name

KBio2_005314

Role

alias

Source

TCMBank

Preferred

Name

KBio3_000355

Role

alias

Source

TCMBank

Preferred

Name

KBio3_000356

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_000178

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_000178

Role

alias

Source

TCMBank

Preferred

Name

LMFA03010005

Role

alias

Source

TCMBank

Preferred

Name

NCGC00161282-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00161282-02

Role

alias

Source

TCMBank

Preferred

Name

P7265_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

PGA(sub 1)

Role

alias

Source

TCMBank

Preferred

Name

PGA1

Role

alias

Source

itcmdb_public

Preferred

Name

PGA1

Role

alias

Source

HERB_v2

Preferred

Name

PGA1 (Prostaglandin A1)

Role

alias

Source

itcmdb_public

Preferred

Name

PGA1 (Prostaglandin A1)

Role

alias

Source

HERB_v2

Preferred

Name

Prosta-10,13-dien-1-oic acid, 15-hydroxy-9-oxo-, (13E,15S)-

Role

alias

Source

itcmdb_public

Preferred

Name

Prosta-10,13-dien-1-oic acid, 15-hydroxy-9-oxo-, (13E,15S)-

Role

alias

Source

TCMBank

Preferred

Name

Prosta-10,13-dien-1-oic acid, 15-hydroxy-9-oxo-, (13E,15S)-

Role

alias

Source

HERB_v2

Preferred

Name

Prosta-10,13-dien-1-oic acid, 15-hydroxy-9-oxo-, (13E,15S)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

Prostaglandin A(sub 1)

Role

alias

Source

TCMBank

Preferred

Name

Prostaglandin A(sup 1)

Role

alias

Source

TCMBank

Preferred

Name

Prostaglandin E(sup 1)-217

Role

alias

Source

TCMBank

Preferred

Name

Prostaglandin- A1

Role

alias

Source

TCMBank

Preferred

Name

VYR271N44P

Role

alias

Source

itcmdb_public

Preferred

Name

VYR271N44P

Role

alias

Source

HERB_v2

Preferred

Name

prostaglandin A1

Role

alias

Source

itcmdb_public

Preferred

Name

prostaglandin A1

Role

alias

Source

HERB_v2

Preferred

Name

prostaglandin A1 anion

Role

alias

Source

SymMap_v2

Preferred

Name

prostaglandin A1 anion

Role

alias

Source

TCMBank

Preferred

Name

prostaglandin A1(1-)

Role

alias

Source

SymMap_v2

Preferred

Name

prostaglandin A1(1-)

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Prostaglandin A1(13E)-(15S)-15-hydroxy-9-oxoprosta-10,13-dienoic acid(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oate(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid14152-28-415a-Hydroxy-9-oxo-10,13E-prostadienoate3-Cyclopentene-1-heptanoic acid, 2-(3-hydroxy-1-octenyl)-5-oxo-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-keto-1-cyclopent-3-enyl]enanthic acid7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopent-3-enyl]heptanoic acid7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-keto-1-cyclopent-3-enyl]enanthic acid7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopent-3-enyl]heptanoic acid7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid9-oxo-15S-hydroxy-10Z,13E-prostadienoic acidAIDS003354BSPBio_001458Bio1_000197Bio1_000686Bio1_001175Bio2_000178Bio2_000658CBiol_001911CHEBI:15545CHEBI:57398IDI1_033928KBio2_000178KBio2_002746KBio2_005314KBio3_000355KBio3_000356KBioGR_000178KBioSS_000178LMFA03010005NCGC00161282-01NCGC00161282-02P7265_SIGMAPGA(sub 1)PGA1PGA1 (Prostaglandin A1)Prosta-10,13-dien-1-oic acid, 15-hydroxy-9-oxo-, (13E,15S)-Prosta-10,13-dien-1-oic acid, 15-hydroxy-9-oxo-, (13E,15S)- (9CI)Prostaglandin A(sub 1)Prostaglandin A(sup 1)Prostaglandin E(sup 1)-217Prostaglandin- A1VYR271N44Pprostaglandin A1 anionprostaglandin A1(1-)

Cross References

Trusted external identifiers retained for this final record.

Cas

14152-28-4

Herb

HBIN039392HBIN040883

Npass

NPC192007

Tcmid

17938

Tcmsp

MOL007650

Sym Map

SMIT09043SMIT17340

Pub Chem

22796709264875281912

Tcmbank

TCMBANKIN033158TCMBANKIN036841

Etcm Ingredient

Prostaglandin A1

Itcmdb Generated

ITX-INGREDIENT-7A8B3706DAFA

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredientsOther ingredients,Metabolic ingredients

In Ch I

InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1

Mol Wt

336.472

Cas Id

14152-28-4

Smiles

CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)OCCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)[O-])O

Mol Log P

4.280300000000004

Version

v1,v2

In Ch Ikey

BGKHCLZFGPIKKU-LDDQNKHRSA-N

Ob Score

43.9825089843.98250943.983

Suppress

Mol2 Path

/TCM_database/2007_3d_all/17952.mol2

Reference

3644, 3645, 3646,3647, 3648, 5508

Num Hdonors

Drug Likeness

0.389

Num Hacceptors

Isomeric Smiles

CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O

Molecule Weight

336.52

Canonical Smiles

CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O

Herb Alias Names

prostaglandin A114152-28-4PGA1Prosta-10,13-dien-1-oic acid, 15-hydroxy-9-oxo-, (13E,15S)-PGA1 (Prostaglandin A1)15a-Hydroxy-9-oxo-10,13E-prostadienoate7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acidVYR271N44P(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acidCHEBI:15545

Molecular Weight

336.230

Molecular Weight

335.5 g/mol336.47

Molecular Formula

C20H32O4

Molecular Formula

C20H31O4-C20H32O4

Molecular Formula

C20H32O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.918

Quantitative Estimate Of Drug Likeness（Qed）

0.390