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	4'-Hydroxycladosporin
	Molecular Formula	C16H20O6
	IUPAC Name*	(3R)-6,8-dihydroxy-3-[[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one
	SMILES	C[C@H]1C[C@H](C[C@@H](O1)C[C@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2)O
	InChI	InChI=1S/C16H20O6/c1-8-2-10(17)5-13(21-8)7-12-4-9-3-11(18)6-14(19)15(9)16(20)22-12/h3,6,8,10,12-13,17-19H,2,4-5,7H2,1H3/t8-,10+,12+,13+/m0/s1
	InChIKey	BGBCTXXTDYWYHE-VVUYAAESSA-N
	Synonyms	4'-Hydroxyasperentin; 4'-Hydroxycladosporin; 2WMQ2799OP; 51484-09-4; UNII-2WMQ2799OP; CHEMBL3759813; Q27255708; 3,4-Dihydro-6,8-dihydroxy-3-(4-hydroxy-6-methyltetrahydropyran-2-ylmethyl)isocoumarin; (3R)-3,4-DIHYDRO-6,8-DIHYDROXY-3-(((2R,4R,6S)-TETRAHYDRO-4-HYDROXY-6-METHYL-2H-PYRAN-2-YL)METHYL)-1H-2-BENZOPYRAN-1-ONE; 1H-2-BENZOPYRAN-1-ONE, 3,4-DIHYDRO-6,8-DIHYDROXY-3-(((2R,4R,6S)-TETRAHYDRO-4-HYDROXY-6-METHYL-2H-PYRAN-2-YL)METHYL)-, (3R)-; 1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-((tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-yl)methyl)-
	CAS	51484-09-4
	PubChem CID	119057372
	ChEMBL ID	CHEMBL3759813

*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:	308.33	ALogp:	2.3
HBD:	3	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	96.2	Aromatic Rings:	3
Heavy Atoms:	22	QED Weighted:	0.723

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.428	MDCK Permeability:	0.00002770
Pgp-inhibitor:	0.002	Pgp-substrate:	0.975
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.018
30% Bioavailability (F30%):	0.778

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.459	Plasma Protein Binding (PPB):	60.10%
Volume Distribution (VD):	2.256	Fu:	30.93%

ADMET: Metabolism

CYP1A2-inhibitor:	0.547	CYP1A2-substrate:	0.088
CYP2C19-inhibitor:	0.075	CYP2C19-substrate:	0.152
CYP2C9-inhibitor:	0.285	CYP2C9-substrate:	0.933
CYP2D6-inhibitor:	0.174	CYP2D6-substrate:	0.209
CYP3A4-inhibitor:	0.352	CYP3A4-substrate:	0.212

ADMET: Excretion

Clearance (CL):

13.579

Half-life (T1/2):

0.761

ADMET: Toxicity

hERG Blockers:	0.03	Human Hepatotoxicity (H-HT):	0.841
Drug-inuced Liver Injury (DILI):	0.943	AMES Toxicity:	0.453
Rat Oral Acute Toxicity:	0.074	Maximum Recommended Daily Dose:	0.998
Skin Sensitization:	0.936	Carcinogencity:	0.908
Eye Corrosion:	0.023	Eye Irritation:	0.946
Respiratory Toxicity:	0.861

*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
ENC003043		0.718			D07MGA		0.298
ENC002956		0.718			D0AZ8C		0.252
ENC003280		0.714			D0Z1FX		0.237
ENC002947		0.714			D0WE3O		0.235
ENC002270		0.714			D04JHN		0.235
ENC005476		0.557			D02NSF		0.230
ENC002946		0.557			D03YVO		0.227
ENC005248		0.547			D06WTZ		0.226
ENC000960		0.547			D0I9HF		0.226
ENC005249		0.547			D0PG8O		0.222

*Note: the compound similarity was calculated by RDKIT.