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	Wentilactone A
	Molecular Formula	C16H16O6
	IUPAC Name*	(1S,2S,4R,5R,6R,9R,17R)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione
	SMILES	C[C@@]12[C@@H]3[C@@H](C=C4COC(=O)C=C4[C@]3([C@H]5[C@@H]([C@@H]1O)O5)C)OC2=O
	InChI	InChI=1S/C16H16O6/c1-15-7-4-9(17)20-5-6(7)3-8-11(15)16(2,14(19)21-8)12(18)10-13(15)22-10/h3-4,8,10-13,18H,5H2,1-2H3/t8-,10-,11-,12+,13-,15-,16-/m1/s1
	InChIKey	UBQJSYFOVWBSFP-XUBUYMCTSA-N
	Synonyms	Wentilactone A; 76235-83-1; 581J1Y5MJ6; UNII-581J1Y5MJ6; CHEMBL2011694; DTXSID70997579; 3H,8H-Furo(2',3',4':4,5)oxireno(7,8)naphtho(2,1-c)pyran-3,8-dione,1a,2,2a,4a,4b,6,9b,9c-octahydro-2-hydroxy-2a,9b-dimethyl-, (1aR,2R,2aR,4aR,4bR,9bS,9cS)-; Q27261539; 2-Hydroxy-2a,9b-dimethyl-1a,2,2a,4a,4b,6,9b,9c-octahydro-3H,8H-furo[2',3',4':4,5]oxireno[7,8]naphtho[2,1-c]pyran-3,8-dione; 3H,8H-FURO(2',3',4':4,5)OXIRENO(7,8)NAPHTHO(2,1-C)PYRAN-3,8-DIONE, 1A,2,2A,4A,4B,6,9B,9C-OCTAHYDRO-2-HYDROXY-2A,9B-DIMETHYL-, (1AR,2R,2AR,4AR,4BR,9BS,9CS)-
	CAS	76235-83-1
	PubChem CID	156679
	ChEMBL ID	CHEMBL2011694

*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:	304.29	ALogp:	-0.5
HBD:	1	HBA:	6
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	85.4	Aromatic Rings:	5
Heavy Atoms:	22	QED Weighted:	0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.326	MDCK Permeability:	0.00001990
Pgp-inhibitor:	0.853	Pgp-substrate:	0.838
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.996
30% Bioavailability (F30%):	0.921

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.85	Plasma Protein Binding (PPB):	56.75%
Volume Distribution (VD):	0.589	Fu:	61.92%

ADMET: Metabolism

CYP1A2-inhibitor:	0.042	CYP1A2-substrate:	0.126
CYP2C19-inhibitor:	0.018	CYP2C19-substrate:	0.559
CYP2C9-inhibitor:	0.01	CYP2C9-substrate:	0.034
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.077
CYP3A4-inhibitor:	0.037	CYP3A4-substrate:	0.406

ADMET: Excretion

Clearance (CL):

6.549

Half-life (T1/2):

0.873

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.165
Drug-inuced Liver Injury (DILI):	0.815	AMES Toxicity:	0.536
Rat Oral Acute Toxicity:	0.949	Maximum Recommended Daily Dose:	0.784
Skin Sensitization:	0.945	Carcinogencity:	0.188
Eye Corrosion:	0.906	Eye Irritation:	0.59
Respiratory Toxicity:	0.954

*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
ENC002851		0.644			D0G6AB		0.255
ENC002850		0.608			D06AEO		0.234
ENC002903		0.566			D0K7LU		0.222
ENC002394		0.519			D0D2VS		0.220
ENC001928		0.519			D0A2AJ		0.207
ENC005203		0.519			D0C7JF		0.206
ENC003795		0.352			D04GJN		0.206
ENC003323		0.344			D04QNO		0.205
ENC003927		0.309			D0Y7IU		0.205
ENC005049		0.299			D02JNM		0.202

*Note: the compound similarity was calculated by RDKIT.