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	Cochlioquinone G
	Molecular Formula	C28H39NO6
	IUPAC Name*	7-butan-2-yl-2-hydroxy-17-(2-hydroxypropan-2-yl)-6,12,14-trimethyl-11,18-dioxa-8-azapentacyclo[10.8.0.03,10.05,9.014,19]icosa-3(10),5(9),6-triene-4,19-dione
	SMILES	CCC(C)c1[nH]c2c(c1C)C(=O)C1=C(C2=O)C(O)C2C(C)(CCC3OC(C(C)(C)O)CCC32C)O1
	InChI	InChI=1S/C28H39NO6/c1-8-13(2)19-14(3)17-20(29-19)21(30)18-23(32)25-27(6)11-9-15(26(4,5)33)34-16(27)10-12-28(25,7)35-24(18)22(17)31/h13,15-16,23,25,29,32-33H,8-12H2,1-7H3/t13-,15+,16+,23+,25+,27-,28+/m0/s1
	InChIKey	WIQZPBCPUPLZRU-LPSNGGIKSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Indoles and derivatives Subclass: No Rank at Level Subclass Direct Parent: Indoles and derivatives	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:	485.62	ALogp:	4.4
HBD:	3	HBA:	6
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	108.9	Aromatic Rings:	5
Heavy Atoms:	35	QED Weighted:	0.563

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.819	MDCK Permeability:	0.00001430
Pgp-inhibitor:	0.891	Pgp-substrate:	0.021
Human Intestinal Absorption (HIA):	0.318	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.062	Plasma Protein Binding (PPB):	100.17%
Volume Distribution (VD):	1.507	Fu:	1.38%

ADMET: Metabolism

CYP1A2-inhibitor:	0.111	CYP1A2-substrate:	0.955
CYP2C19-inhibitor:	0.08	CYP2C19-substrate:	0.554
CYP2C9-inhibitor:	0.255	CYP2C9-substrate:	0.221
CYP2D6-inhibitor:	0.07	CYP2D6-substrate:	0.166
CYP3A4-inhibitor:	0.166	CYP3A4-substrate:	0.694

ADMET: Excretion

Clearance (CL):

3.056

Half-life (T1/2):

0.087

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.231
Drug-inuced Liver Injury (DILI):	0.563	AMES Toxicity:	0.049
Rat Oral Acute Toxicity:	0.934	Maximum Recommended Daily Dose:	0.867
Skin Sensitization:	0.314	Carcinogencity:	0.106
Eye Corrosion:	0.003	Eye Irritation:	0.196
Respiratory Toxicity:	0.971

*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
ENC002674		0.626			D0W2EK		0.245
ENC000943		0.585			D0W5LS		0.222
ENC001862		0.548			D0Y7LD		0.221
ENC005794		0.519			D04VIS		0.218
ENC003638		0.492			D08IWD		0.217
ENC004571		0.474			D0T2PL		0.214
ENC003006		0.472			D05BTM		0.214
ENC003011		0.457			D05CHI		0.210
ENC004251		0.444			D02IQY		0.210
ENC004570		0.439			D0C7JF		0.209

*Note: the compound similarity was calculated by RDKIT.