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	Cryptosporiopsin A
	Molecular Formula	C19H21ClO6
	IUPAC Name*	(4R,10E)-15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione
	SMILES	C[C@@H]1CCC(=O)CC/C=C/C(=O)CC2=C(C(=CC(=C2C(=O)O1)OC)O)Cl
	InChI	InChI=1S/C19H21ClO6/c1-11-7-8-12(21)5-3-4-6-13(22)9-14-17(19(24)26-11)16(25-2)10-15(23)18(14)20/h4,6,10-11,23H,3,5,7-9H2,1-2H3/b6-4+/t11-/m1/s1
	InChIKey	WJNTWPSDKYZENI-DUMNWFOQSA-N
	Synonyms	Cryptosporiopsin A; 1402990-52-6; (4R,10E)-15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,7,12-trione; DTXSID201043651
	CAS	1402990-52-6
	PubChem CID	71501071
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Macrolides and analogues Subclass: No Rank at Level Subclass Direct Parent: Macrolides and analogues	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:	380.8	ALogp:	2.8
HBD:	1	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	89.9	Aromatic Rings:	2
Heavy Atoms:	26	QED Weighted:	0.736

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.698	MDCK Permeability:	0.00002500
Pgp-inhibitor:	0.043	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.353	Plasma Protein Binding (PPB):	96.80%
Volume Distribution (VD):	0.606	Fu:	1.74%

ADMET: Metabolism

CYP1A2-inhibitor:	0.848	CYP1A2-substrate:	0.905
CYP2C19-inhibitor:	0.798	CYP2C19-substrate:	0.266
CYP2C9-inhibitor:	0.771	CYP2C9-substrate:	0.956
CYP2D6-inhibitor:	0.391	CYP2D6-substrate:	0.642
CYP3A4-inhibitor:	0.685	CYP3A4-substrate:	0.219

ADMET: Excretion

Clearance (CL):

11.873

Half-life (T1/2):

0.902

ADMET: Toxicity

hERG Blockers:	0.04	Human Hepatotoxicity (H-HT):	0.262
Drug-inuced Liver Injury (DILI):	0.685	AMES Toxicity:	0.272
Rat Oral Acute Toxicity:	0.136	Maximum Recommended Daily Dose:	0.926
Skin Sensitization:	0.459	Carcinogencity:	0.767
Eye Corrosion:	0.004	Eye Irritation:	0.04
Respiratory Toxicity:	0.925

*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
ENC004730		0.539			D0C1SF		0.308
ENC003934		0.520			D07MGA		0.269
ENC003715		0.483			D0L1JW		0.258
ENC002425		0.461			D0J4IX		0.255
ENC002592		0.454			D04TDQ		0.248
ENC001570		0.452			D0X5KF		0.241
ENC005418		0.440			D03SKD		0.236
ENC003318		0.438			D01XWG		0.234
ENC005001		0.435			D07VLY		0.229
ENC005002		0.433			D0C9XJ		0.229

*Note: the compound similarity was calculated by RDKIT.