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	(S)-Elsinochrome A
	Molecular Formula	C30H24O10
	IUPAC Name*	(12S,13S)-12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4(21),5,9,15,17(22),19-nonaene-7,18-dione
	SMILES	CC(=O)[C@H]1[C@@H](C2=C3C4=C1C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C
	InChI	InChI=1S/C30H24O10/c1-9(31)15-16(10(2)32)26-24-22-18(28(36)30(26)40-6)12(34)8-14(38-4)20(22)19-13(37-3)7-11(33)17-21(19)23(24)25(15)29(39-5)27(17)35/h7-8,15-16,35-36H,1-6H3/t15-,16-/m0/s1
	InChIKey	SVDUCZIGPIYIHQ-HOTGVXAUSA-N
	Synonyms	Elsinochrome A; (S)-Elsinochrome A; 24568-67-0
	CAS	NA
	PubChem CID	101821075
	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:	544.5	ALogp:	3.2
HBD:	2	HBA:	10
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	146.0	Aromatic Rings:	6
Heavy Atoms:	40	QED Weighted:	0.233

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.055	MDCK Permeability:	0.00000964
Pgp-inhibitor:	0.779	Pgp-substrate:	0.957
Human Intestinal Absorption (HIA):	0.893	20% Bioavailability (F20%):	0
30% Bioavailability (F30%):	0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.079	Plasma Protein Binding (PPB):	69.49%
Volume Distribution (VD):	1.348	Fu:	38.05%

ADMET: Metabolism

CYP1A2-inhibitor:	0.081	CYP1A2-substrate:	0.985
CYP2C19-inhibitor:	0.027	CYP2C19-substrate:	0.756
CYP2C9-inhibitor:	0.135	CYP2C9-substrate:	0.789
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.146
CYP3A4-inhibitor:	0.039	CYP3A4-substrate:	0.048

ADMET: Excretion

Clearance (CL):

1.951

Half-life (T1/2):

0.167

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.041
Drug-inuced Liver Injury (DILI):	0.814	AMES Toxicity:	0.12
Rat Oral Acute Toxicity:	0.022	Maximum Recommended Daily Dose:	0.08
Skin Sensitization:	0.117	Carcinogencity:	0.004
Eye Corrosion:	0.003	Eye Irritation:	0.127
Respiratory Toxicity:	0.04

*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
ENC001117		0.831			D09DHY		0.324
ENC004029		0.728			D06GCK		0.321
ENC001118		0.714			D02LZB		0.298
ENC001454		0.672			D03RTK		0.257
ENC001491		0.510			D0J4JM		0.241
ENC003042		0.424			D01FFA		0.238
ENC002093		0.409			D0V6OA		0.237
ENC001501		0.409			D04TDQ		0.237
ENC002002		0.400			D0C1SF		0.236
ENC003154		0.391			D0G8NJ		0.233

*Note: the compound similarity was calculated by RDKIT.