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	Stemphyltoxin III
	Molecular Formula	C20H12O6
	IUPAC Name*	(10R,11S)-5,10,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,8,16,18-heptaene-7,15-dione
	SMILES	C1=CC(=C2C3=C1C4=C5C(=C(C=C4)O)C(=O)C=C[C@]5([C@@H]3C6C(C2=O)O6)O)O
	InChI	InChI=1S/C20H12O6/c21-9-4-2-8-7-1-3-10(22)14-12(7)16(18-19(26-18)17(14)24)20(25)6-5-11(23)13(9)15(8)20/h1-6,16,18-19,21-22,25H/t16-,18?,19?,20-/m0/s1
	InChIKey	OXZKROMWFXHLSV-ACAXCVFMSA-N
	Synonyms	Stemphyltoxin III; 102694-32-6; CCRIS 3973; Perylo(1,2-b)oxirene-7,11-dione, 7a,8a,8b,8c-tetrahydro-1,6,8c-trihydroxy-, (7aR-(7aalpha,8aalpha,8bbeta,8calpha))-; DTXSID90908001; 3,6a,10-trihydroxy-4,9-dioxo-4,6a,6b,7,8,9-hexahydro-7,8-epoxyperylene; Perylo(1,2-b)oxirane-7,11-dione, 7a,8a,8b,8c-tetrahydro-1,6,8c-trihydroxy-, (7aalpha,8aalpha,8balpha,8calpha)-(+)-; 1,6,8c-Trihydroxy-7a,8a,8b,8c-tetrahydroperylo[1,2-b]oxirene-7,11-dione; (10R,11S)-5,10,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,8,16,18-heptaene-7,15-dione
	CAS	102694-32-6
	PubChem CID	128155
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Perylenequinones Subclass: No Rank at Level Subclass Direct Parent: Perylenequinones	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:	348.3	ALogp:	2.1
HBD:	3	HBA:	6
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	107.0	Aromatic Rings:	6
Heavy Atoms:	26	QED Weighted:	0.631

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.207	MDCK Permeability:	0.00000895
Pgp-inhibitor:	0.006	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.037	20% Bioavailability (F20%):	0.008
30% Bioavailability (F30%):	0.415

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.032	Plasma Protein Binding (PPB):	97.56%
Volume Distribution (VD):	0.5	Fu:	1.53%

ADMET: Metabolism

CYP1A2-inhibitor:	0.362	CYP1A2-substrate:	0.098
CYP2C19-inhibitor:	0.254	CYP2C19-substrate:	0.059
CYP2C9-inhibitor:	0.691	CYP2C9-substrate:	0.682
CYP2D6-inhibitor:	0.708	CYP2D6-substrate:	0.148
CYP3A4-inhibitor:	0.77	CYP3A4-substrate:	0.163

ADMET: Excretion

Clearance (CL):

0.666

Half-life (T1/2):

0.027

ADMET: Toxicity

hERG Blockers:	0.086	Human Hepatotoxicity (H-HT):	0.193
Drug-inuced Liver Injury (DILI):	0.544	AMES Toxicity:	0.932
Rat Oral Acute Toxicity:	0.64	Maximum Recommended Daily Dose:	0.912
Skin Sensitization:	0.881	Carcinogencity:	0.666
Eye Corrosion:	0.003	Eye Irritation:	0.506
Respiratory Toxicity:	0.255

*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
ENC000881		0.726			D0R9WP		0.276
ENC000841		0.698			D0H1AR		0.276
ENC005311		0.515			D0AZ8C		0.276
ENC003652		0.515			D01XDL		0.276
ENC003252		0.515			D0R3JB		0.273
ENC005389		0.510			D07JHH		0.272
ENC000835		0.510			D0R6RC		0.272
ENC002281		0.480			D04AIT		0.272
ENC003841		0.475			D0K8KX		0.267
ENC002125		0.420			D0J2NK		0.262

*Note: the compound similarity was calculated by RDKIT.