EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Terrein
	Molecular Formula	C8H10O3
	IUPAC Name*	(4S,5R)-4,5-dihydroxy-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
	SMILES	C/C=C/C1=CC(=O)[C@@H]([C@H]1O)O
	InChI	InChI=1S/C8H10O3/c1-2-3-5-4-6(9)8(11)7(5)10/h2-4,7-8,10-11H,1H3/b3-2+/t7-,8-/m0/s1
	InChIKey	MHOOPNKRBMHHEC-HZIBQTDNSA-N
	Synonyms	Terrein; 582-46-7; (+)Terrein; NSC 291308; 3I47HPE16N; NSC-291308; (4S,5R)-4,5-dihydroxy-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one; UNII-3I47HPE16N; Terrain; 2-Cyclopenten-1-one, 4,5-dihydroxy-3-propenyl-; TERREIN [INCI]; (+)-TERREIN; CHEMBL506722; MEGxm0_000160; SCHEMBL1884980; ACon1_001984; MHOOPNKRBMHHEC-HZIBQTDNSA-; 2-Cyclopenten-1-one, 4,5-dihydroxy-3-(1-propenyl)-, (4S-(3(E),4.alpha.,5.beta.))-; CHEBI:177543; DTXSID101017469; MFCD09752761; AKOS006327725; ZINC100020097; NCGC00179945-01; HY-119808; CS-0078056; BRD-K68034638-001-01-1; Q27257243; 3-(1-Propenyl)-4alpha,5beta-dihydroxy-2-cyclopenten-1-one; (4S,5R)-4,5-dihydroxy-3-(1E)-1-propen-1-yl-2-cyclopenten-1-one; 2-Cyclopenten-1-one, 4,5-dihydroxy-3-(1E)-1-propenyl-, (4S,5R)-; 2-Cyclopenten-1-one, 4,5-dihydroxy-3-(1-propenyl)-, (4S-(3(E),4alpha,5beta))-; 2-CYCLOPENTEN-1-ONE, 4,5-DIHYDROXY-3-(1E)-1-PROPEN-1-YL-, (4S,5R)-
	CAS	582-46-7
	PubChem CID	6436830
	ChEMBL ID	CHEMBL506722

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Alcohols and polyols Direct Parent: 1,2-diols	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	154.16	ALogp:	-0.6
HBD:	2	HBA:	3
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	57.5	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.567

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.492	MDCK Permeability:	0.00003520
Pgp-inhibitor:	0.437	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.009	20% Bioavailability (F20%):	0.007
30% Bioavailability (F30%):	0.027

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.327	Plasma Protein Binding (PPB):	80.65%
Volume Distribution (VD):	0.199	Fu:	11.75%

ADMET: Metabolism

CYP1A2-inhibitor:	0.653	CYP1A2-substrate:	0.763
CYP2C19-inhibitor:	0.226	CYP2C19-substrate:	0.671
CYP2C9-inhibitor:	0.048	CYP2C9-substrate:	0.494
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.293
CYP3A4-inhibitor:	0.016	CYP3A4-substrate:	0.209

ADMET: Excretion

Clearance (CL):

7.328

Half-life (T1/2):

0.583

ADMET: Toxicity

hERG Blockers:	0.02	Human Hepatotoxicity (H-HT):	0.092
Drug-inuced Liver Injury (DILI):	0.514	AMES Toxicity:	0.774
Rat Oral Acute Toxicity:	0.346	Maximum Recommended Daily Dose:	0.21
Skin Sensitization:	0.757	Carcinogencity:	0.361
Eye Corrosion:	0.86	Eye Irritation:	0.984
Respiratory Toxicity:	0.532

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC003001		0.486			D03TGJ		0.203
ENC002664		0.486			D03KXY		0.194
ENC003622		0.474			D0YX4S		0.184
ENC006061		0.415			D0Y7DP		0.172
ENC004404		0.327			D07XSN		0.172
ENC001753		0.293			D09FAZ		0.172
ENC001761		0.283			D0CL9S		0.172
ENC005953		0.283			D0L1WV		0.164
ENC001883		0.283			D0V9EN		0.164
ENC005124		0.283			D0R2KF		0.159

*Note: the compound similarity was calculated by RDKIT.