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	Cladosporin
	Molecular Formula	C16H20O5
	IUPAC Name*	(3R)-6,8-dihydroxy-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one
	SMILES	C[C@H]1CCC[C@@H](O1)C[C@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2
	InChI	InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13+/m0/s1
	InChIKey	WOMKDMUZNBFXKG-ZWKOPEQDSA-N
	Synonyms	Cladosporin; Asperentin; 35818-31-6; 81PR0D5FI4; (R)-6,8-Dihydroxy-3-(((2R,6S)-6-methyltetrahydro-2H-pyran-2-yl)methyl)isochroman-1-one; (3r)-3-[[(2r,6s)-6-Methyloxan-2-Yl]methyl]-6,8-Bis(Oxidanyl)-3,4-Dihydroisochromen-1-One; (3R)-6,8-dihydroxy-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one; UNII-81PR0D5FI4; KRS; 4pg3; CHEMBL448685; GTPL10247; 1H-2-BENZOPYRAN-1-ONE, 3,4-DIHYDRO-6,8-DIHYDROXY-3-((TETRAHYDRO-6-METHYL-2H-PYRAN-2-YL)METHYL)-, (2R-(2.ALPHA.(R),6.BETA.))-; BDBM50434379; 3,4-Dihydro-6,8-dihydroxy-3-(tetrahydro-6-methyl-2H-pyran-2-yl)methylisocoumarin; HY-136767; CS-0133554; Q27269262; (3R)-3,4-DIHYDRO-6,8-DIHYDROXY-3-(((2R,6S)-TETRAHYDRO-6-METHYL-2H-PYRAN-2-YL)METHYL)-1H-2-BENZOPYRAN-1-ONE; (3R)-6,8-dihydroxy-3-{[(2R,6S)-6-methyltetrahydro-2H-pyran-2-yl]methyl}-3,4-dihydro-1H-isochromen-1-one; 1H-2-BENZOPYRAN-1-ONE, 3,4-DIHYDRO-6,8-DIHYDROXY-3-(((2R,6S)-TETRAHYDRO-6-METHYL-2H-PYRAN-2-YL)METHYL)-, (3R)-; 1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-((tetrahydro-6-methyl-2H-pyran-2-yl)methyl)-, (2R-(2-alpha(R),6-beta))-
	CAS	35818-31-6
	PubChem CID	13990016
	ChEMBL ID	CHEMBL448685

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzoic acids and derivat Direct Parent: Hydroxybenzoic acid deriv	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:	292.33	ALogp:	3.3
HBD:	2	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	76.0	Aromatic Rings:	3
Heavy Atoms:	21	QED Weighted:	0.818

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.807	MDCK Permeability:	0.00003650
Pgp-inhibitor:	0.002	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.015
30% Bioavailability (F30%):	0.085

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.459	Plasma Protein Binding (PPB):	88.53%
Volume Distribution (VD):	1.21	Fu:	9.08%

ADMET: Metabolism

CYP1A2-inhibitor:	0.803	CYP1A2-substrate:	0.194
CYP2C19-inhibitor:	0.286	CYP2C19-substrate:	0.132
CYP2C9-inhibitor:	0.338	CYP2C9-substrate:	0.922
CYP2D6-inhibitor:	0.542	CYP2D6-substrate:	0.282
CYP3A4-inhibitor:	0.487	CYP3A4-substrate:	0.142

ADMET: Excretion

Clearance (CL):

13.25

Half-life (T1/2):

0.71

ADMET: Toxicity

hERG Blockers:	0.02	Human Hepatotoxicity (H-HT):	0.799
Drug-inuced Liver Injury (DILI):	0.871	AMES Toxicity:	0.561
Rat Oral Acute Toxicity:	0.045	Maximum Recommended Daily Dose:	0.987
Skin Sensitization:	0.931	Carcinogencity:	0.923
Eye Corrosion:	0.046	Eye Irritation:	0.903
Respiratory Toxicity:	0.781

*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
ENC003280		1.000			D07MGA		0.290
ENC003043		0.739			D03YVO		0.267
ENC003297		0.714			D04JHN		0.266
ENC005249		0.565			D0PG8O		0.262
ENC003870		0.560			D00ZFP		0.261
ENC003117		0.538			D02NSF		0.247
ENC003158		0.519			D01KQA		0.243
ENC005003		0.513			D05VIL		0.238
ENC005644		0.506			D08QMX		0.234
ENC003872		0.500			D0X3FX		0.233

*Note: the compound similarity was calculated by RDKIT.