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	Elsinochrome B
	Molecular Formula	C30H26O10
	IUPAC Name*	12-acetyl-9,16-dihydroxy-13-(1-hydroxyethyl)-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(C1C(C2=C3C4=C1C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C)O
	InChI	InChI=1S/C30H26O10/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/h7-9,15-16,31,35-36H,1-6H3
	InChIKey	XOLHPTZQLUNXFP-UHFFFAOYSA-N
	Synonyms	Elsinochrome B; NSC671196; 24512-58-1; 12-acetyl-9,16-dihydroxy-13-(1-hydroxyethyl)-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; acetyl-dihydroxy-(1-hydroxyethyl)-tetramethoxy-[?]dione; CHEMBL1975230; NSC-671196; NCI60_025145; 1-Acetyl-1,2-dihydro-5,10-dihydroxy-2-(1-hydroxyethyl)-3,7,8,12-tetramethoxybenzo[ghi]perylene-4,11-dione; 1-Acetyl-5,10-dihydroxy-2-(1-hydroxyethyl)-3,7,8,12-tetramethoxy-1,2-dihydrobenzo[ghi]perylene-4,11-dione
	CAS	NA
	PubChem CID	495865
	ChEMBL ID	CHEMBL1975230

*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:	546.5	ALogp:	3.4
HBD:	3	HBA:	10
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	149.0	Aromatic Rings:	6
Heavy Atoms:	40	QED Weighted:	0.209

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.15	MDCK Permeability:	0.00000954
Pgp-inhibitor:	0.162	Pgp-substrate:	0.946
Human Intestinal Absorption (HIA):	0.94	20% Bioavailability (F20%):	0
30% Bioavailability (F30%):	0.031

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.011	Plasma Protein Binding (PPB):	72.78%
Volume Distribution (VD):	1.076	Fu:	37.72%

ADMET: Metabolism

CYP1A2-inhibitor:	0.182	CYP1A2-substrate:	0.977
CYP2C19-inhibitor:	0.024	CYP2C19-substrate:	0.415
CYP2C9-inhibitor:	0.338	CYP2C9-substrate:	0.87
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.196
CYP3A4-inhibitor:	0.027	CYP3A4-substrate:	0.059

ADMET: Excretion

Clearance (CL):

1.944

Half-life (T1/2):

0.194

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.024
Drug-inuced Liver Injury (DILI):	0.844	AMES Toxicity:	0.164
Rat Oral Acute Toxicity:	0.035	Maximum Recommended Daily Dose:	0.138
Skin Sensitization:	0.066	Carcinogencity:	0.005
Eye Corrosion:	0.003	Eye Irritation:	0.617
Respiratory Toxicity:	0.067

*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
ENC003190		0.831			D09DHY		0.324
ENC001118		0.831			D06GCK		0.321
ENC004029		0.742			D02LZB		0.298
ENC001454		0.672			D03RTK		0.263
ENC001491		0.521			D01FFA		0.238
ENC003042		0.463			D0V6OA		0.237
ENC001501		0.409			D04TDQ		0.237
ENC002093		0.409			D0C1SF		0.236
ENC002002		0.400			D01XWG		0.234
ENC003154		0.391			D0WY9N		0.233

*Note: the compound similarity was calculated by RDKIT.