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	Arugosin C
	Molecular Formula	C25H28O6
	IUPAC Name*	7,11-dihydroxy-17-(2-hydroxypropan-2-yl)-13-methyl-6-(3-methylbut-2-enyl)-2,15-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10,12,14(18)-hexaen-9-one
	SMILES	CC1=CC(=C2C3=C1OCC(C3OC4=C(C2=O)C(=C(C=C4)CC=C(C)C)O)C(C)(C)O)O
	InChI	InChI=1S/C25H28O6/c1-12(2)6-7-14-8-9-17-19(21(14)27)22(28)18-16(26)10-13(3)23-20(18)24(31-17)15(11-30-23)25(4,5)29/h6,8-10,15,24,26-27,29H,7,11H2,1-5H3
	InChIKey	MYJGUMZTENHAAQ-UHFFFAOYSA-N
	Synonyms	Arugosin C; 50875-10-0; CHEBI:68860; FD39J64RWK; UNII-FD39J64RWK; 6,8-dihydroxy-1-(2-hydroxypropan-2-yl)-4-methyl-9-(3-methylbut-2-en-1-yl)-1,12a-dihydrochromeno[4,5-bc][1]benzoxepin-7(2h)-one; MLS004257379; CHEMBL3092848; SMR003082511; Q15410264; 1,12a-Dihydro-6,8-dihydroxy-1-(1-hydroxy-1-methylethyl)-4-methyl-9-(3-methylbut-2-enyl)(1)benzopy rano(4,5-bc)(1)benzoxepin-7(2H)-one; 1,12a-Dihydro-6,8-dihydroxy-1-(1-hydroxy-1-methylethyl)-4-methyl-9-(3-methylbut-2-enyl)(1)benzopyrano(4,5-bc)(1)benzoxepin-7(2H)-one
	CAS	50875-10-0
	PubChem CID	191158
	ChEMBL ID	CHEMBL3092848

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzoxepines Subclass: Dibenzoxepines Direct Parent: Dibenzoxepines	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:	424.5	ALogp:	5.0
HBD:	3	HBA:	6
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	96.2	Aromatic Rings:	4
Heavy Atoms:	31	QED Weighted:	0.607

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.983	MDCK Permeability:	0.00001390
Pgp-inhibitor:	0.145	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.07	20% Bioavailability (F20%):	0.132
30% Bioavailability (F30%):	0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.014	Plasma Protein Binding (PPB):	99.31%
Volume Distribution (VD):	0.527	Fu:	1.98%

ADMET: Metabolism

CYP1A2-inhibitor:	0.336	CYP1A2-substrate:	0.484
CYP2C19-inhibitor:	0.613	CYP2C19-substrate:	0.133
CYP2C9-inhibitor:	0.751	CYP2C9-substrate:	0.849
CYP2D6-inhibitor:	0.641	CYP2D6-substrate:	0.256
CYP3A4-inhibitor:	0.314	CYP3A4-substrate:	0.296

ADMET: Excretion

Clearance (CL):

3.786

Half-life (T1/2):

0.045

ADMET: Toxicity

hERG Blockers:	0.026	Human Hepatotoxicity (H-HT):	0.254
Drug-inuced Liver Injury (DILI):	0.894	AMES Toxicity:	0.343
Rat Oral Acute Toxicity:	0.567	Maximum Recommended Daily Dose:	0.473
Skin Sensitization:	0.449	Carcinogencity:	0.596
Eye Corrosion:	0.003	Eye Irritation:	0.608
Respiratory Toxicity:	0.36

*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
ENC004126		0.565			D0Q0PR		0.301
ENC003568		0.509			D07MGA		0.261
ENC003569		0.509			D0AZ8C		0.255
ENC003968		0.509			D04TDQ		0.252
ENC006093		0.482			D0F7CS		0.248
ENC002916		0.482			D01XWG		0.247
ENC002341		0.469			D01XDL		0.238
ENC003963		0.462			D07VLY		0.234
ENC003962		0.462			D0C9XJ		0.234
ENC003942		0.453			D0W6DG		0.224

*Note: the compound similarity was calculated by RDKIT.