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	Arisugacin J
	Molecular Formula	C27H32O8
	IUPAC Name*	(1S,2S,5R,7R,10R)-1,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-3,16-dione
	SMILES	C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC=C(C=C5)OC)O)(C(=O)C[C@H](C3(C)C)O)C)O
	InChI	InChI=1S/C27H32O8/c1-23(2)20(28)13-21(29)25(4)26(23,31)11-10-24(3)27(25,32)14-17-19(35-24)12-18(34-22(17)30)15-6-8-16(33-5)9-7-15/h6-9,12,20,28,31-32H,10-11,13-14H2,1-5H3/t20-,24-,25+,26-,27-/m1/s1
	InChIKey	OQZMMSBLGYHONG-ZJQFWPFFSA-N
	Synonyms	CHEMBL4440372; Arisugacin J; Arisugacin O; BDBM50530476
	CAS	NA
	PubChem CID	102132271
	ChEMBL ID	CHEMBL4440372

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Naphthopyrans Subclass: No Rank at Level Subclass Direct Parent: Naphthopyrans	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:	484.5	ALogp:	1.7
HBD:	3	HBA:	8
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	123.0	Aromatic Rings:	5
Heavy Atoms:	35	QED Weighted:	0.592

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.12	MDCK Permeability:	0.00001410
Pgp-inhibitor:	0.316	Pgp-substrate:	0.994
Human Intestinal Absorption (HIA):	0.216	20% Bioavailability (F20%):	0.831
30% Bioavailability (F30%):	0.897

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.801	Plasma Protein Binding (PPB):	82.06%
Volume Distribution (VD):	1.075	Fu:	12.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.735	CYP1A2-substrate:	0.934
CYP2C19-inhibitor:	0.809	CYP2C19-substrate:	0.645
CYP2C9-inhibitor:	0.808	CYP2C9-substrate:	0.257
CYP2D6-inhibitor:	0.082	CYP2D6-substrate:	0.428
CYP3A4-inhibitor:	0.809	CYP3A4-substrate:	0.794

ADMET: Excretion

Clearance (CL):

7.064

Half-life (T1/2):

0.104

ADMET: Toxicity

hERG Blockers:	0.103	Human Hepatotoxicity (H-HT):	0.705
Drug-inuced Liver Injury (DILI):	0.868	AMES Toxicity:	0.028
Rat Oral Acute Toxicity:	0.978	Maximum Recommended Daily Dose:	0.941
Skin Sensitization:	0.113	Carcinogencity:	0.962
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.971

*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
ENC003231		0.725			D06XZW		0.257
ENC002037		0.632			D0N0RU		0.250
ENC003130		0.573			D0P1UX		0.248
ENC000932		0.560			D04UTT		0.245
ENC002118		0.399			D09WKB		0.242
ENC002102		0.392			D06HBQ		0.238
ENC003423		0.388			D06GCK		0.233
ENC003422		0.388			D07MGA		0.228
ENC002412		0.368			D02DPU		0.228
ENC005020		0.365			D0Q0PR		0.223

*Note: the compound similarity was calculated by RDKIT.