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	Sclerotiorin
	Molecular Formula	C21H23ClO5
	IUPAC Name*	[(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
	SMILES	CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C)Cl
	InChI	InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1
	InChIKey	SWJLTKXURNHVHE-UPWXJBBJSA-N
	Synonyms	Sclerotiorin; 549-23-5; (S-(R,R-(E,E)))-Sclerotiorin; BA54VZ8Z50; [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate; (R)-5-chloro-3-((S,1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl acetate; (+)-SCLEROTIORIN; UNII-BA54VZ8Z50; MLS000563069; CHEMBL1095515; SCHEMBL17241989; CHEBI:186034; DTXSID101043739; HMS2267F03; ZINC5247757; HB4080; MFCD08274593; AKOS030213219; (R-(R,S-(E,E)))-7-(Acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7-methyl-6H-2-benzopyrane-6,8(7H)-dione; SMR001215839; Q15424763; (7R)-7-(ACETYLOXY)-5-CHLORO-3-((1E,3E,5S)-3,5-DIMETHYL-1,3-HEPTADIEN-1-YL)-7-METHYL-6H-2-BENZOPYRAN-6,8(7H)-DIONE; [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-isochromen-7-yl] acetate; 6H-2-BENZOPYRAN-6,8(7H)-DIONE, 7-(ACETYLOXY)-5-CHLORO-3-((1E,3E,5S)-3,5-DIMETHYL-1,3-HEPTADIEN-1-YL)-7-METHYL-, (7R)-; 6H-2-Benzopyran-6,8(7H)-dione, 7-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl]-7-methyl-, (7R); 6H-2-Benzopyrane-6,8(7H)-dione, 7-(acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7-methyl-, (R-(R,S-(E,E)))-; 7-(Acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6H-2-benzopyran-6,8(7H)-dione
	CAS	549-23-5
	PubChem CID	6436015
	ChEMBL ID	CHEMBL1095515

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Azaphilones Subclass: No Rank at Level Subclass Direct Parent: Azaphilones	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:	390.9	ALogp:	4.8
HBD:	0	HBA:	5
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	69.7	Aromatic Rings:	2
Heavy Atoms:	27	QED Weighted:	0.381

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.685	MDCK Permeability:	0.00002030
Pgp-inhibitor:	0.106	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.014	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.83	Plasma Protein Binding (PPB):	81.95%
Volume Distribution (VD):	2.203	Fu:	14.77%

ADMET: Metabolism

CYP1A2-inhibitor:	0.964	CYP1A2-substrate:	0.558
CYP2C19-inhibitor:	0.949	CYP2C19-substrate:	0.475
CYP2C9-inhibitor:	0.898	CYP2C9-substrate:	0.103
CYP2D6-inhibitor:	0.865	CYP2D6-substrate:	0.056
CYP3A4-inhibitor:	0.947	CYP3A4-substrate:	0.619

ADMET: Excretion

Clearance (CL):

1.383

Half-life (T1/2):

0.667

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.905
Drug-inuced Liver Injury (DILI):	0.976	AMES Toxicity:	0.247
Rat Oral Acute Toxicity:	0.65	Maximum Recommended Daily Dose:	0.943
Skin Sensitization:	0.935	Carcinogencity:	0.944
Eye Corrosion:	0.004	Eye Irritation:	0.04
Respiratory Toxicity:	0.947

*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
ENC001870		0.689			D0B1IP		0.235
ENC002010		0.685			D05QDC		0.225
ENC006052		0.674			D0V2JK		0.207
ENC002463		0.633			D0WY9N		0.203
ENC002178		0.618			D02DGU		0.202
ENC001876		0.581			D00DKK		0.202
ENC005420		0.580			D0G3PI		0.202
ENC006055		0.571			D0C1SF		0.202
ENC003676		0.564			D0O6KE		0.202
ENC003521		0.548			D0S7WX		0.194

*Note: the compound similarity was calculated by RDKIT.