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	8,12-Dihydroxy-2,6,6',6',9,13-hexamethyl-16-methylidenespiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,5'-pyran]-2',11,15-trione
	Molecular Formula	C25H30O8
	IUPAC Name*	8,12-dihydroxy-2,6,6',6',9,13-hexamethyl-16-methylidenespiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,5'-pyran]-2',11,15-trione
	SMILES	CC1C2(C(=O)OC3(C(C4=C(C5(CCC4(C2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)O)C)O
	InChI	InChI=1S/C25H30O8/c1-12-16-17(27)22(7)13(2)24(18(28)31-14(3)25(24,30)19(29)33-22)21(16,6)10-11-23(12)9-8-15(26)32-20(23,4)5/h8-9,14,17,27,30H,2,10-11H2,1,3-7H3
	InChIKey	DNKFADXVMUNRRM-UHFFFAOYSA-N
	Synonyms	Austinol
	CAS	72040-27-8
	PubChem CID	73745644
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Furopyrans Subclass: No Rank at Level Subclass Direct Parent: Furopyrans	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:	458.5	ALogp:	0.8
HBD:	2	HBA:	8
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	119.0	Aromatic Rings:	5
Heavy Atoms:	33	QED Weighted:	0.323

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.364	MDCK Permeability:	0.00003080
Pgp-inhibitor:	0.296	Pgp-substrate:	0.037
Human Intestinal Absorption (HIA):	0.696	20% Bioavailability (F20%):	0.985
30% Bioavailability (F30%):	0.717

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.559	Plasma Protein Binding (PPB):	77.96%
Volume Distribution (VD):	1.541	Fu:	22.59%

ADMET: Metabolism

CYP1A2-inhibitor:	0.004	CYP1A2-substrate:	0.962
CYP2C19-inhibitor:	0.055	CYP2C19-substrate:	0.831
CYP2C9-inhibitor:	0.052	CYP2C9-substrate:	0.041
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.038
CYP3A4-inhibitor:	0.47	CYP3A4-substrate:	0.92

ADMET: Excretion

Clearance (CL):

2.719

Half-life (T1/2):

0.014

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.35
Drug-inuced Liver Injury (DILI):	0.652	AMES Toxicity:	0.876
Rat Oral Acute Toxicity:	0.308	Maximum Recommended Daily Dose:	0.513
Skin Sensitization:	0.008	Carcinogencity:	0.937
Eye Corrosion:	0.003	Eye Irritation:	0.047
Respiratory Toxicity:	0.932

*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
ENC002577		0.802			D0K7LU		0.248
ENC005317		0.690			D0P0HT		0.223
ENC005189		0.690			D0KR9U		0.223
ENC005318		0.689			D0G6AB		0.221
ENC005188		0.689			D02QJH		0.218
ENC002849		0.606			D02JNM		0.216
ENC003309		0.551			D03ZZK		0.215
ENC005315		0.516			D0I5DS		0.212
ENC003179		0.462			D0F7NQ		0.209
ENC003159		0.462			D0N0RU		0.208

*Note: the compound similarity was calculated by RDKIT.