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 D
	Molecular Formula	C28H38O6
	IUPAC Name*	(3R,4aR,6aR,12aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(E,2S)-4-methyl-3-oxohex-4-en-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione
	SMILES	C/C=C(\C)/C(=O)[C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)(CC[C@@H](O4)C(C)(C)O)C)C
	InChI	InChI=1S/C28H38O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h8,13,16,20-22,32H,9-12,14H2,1-7H3/b15-8+/t16-,20+,21+,22+,27+,28+/m0/s1
	InChIKey	WVAGHYJGMXPWJS-FDCOXKCVSA-N
	Synonyms	COCHLIOQUINONE D; CHEMBL2288171
	CAS	NA
	PubChem CID	76316514
	ChEMBL ID	CHEMBL2288171

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Oxanes Subclass: No Rank at Level Subclass Direct Parent: Oxanes	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:	470.6	ALogp:	3.7
HBD:	1	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	89.9	Aromatic Rings:	4
Heavy Atoms:	34	QED Weighted:	0.463

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.67	MDCK Permeability:	0.00002110
Pgp-inhibitor:	0.078	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.009	20% Bioavailability (F20%):	0.008
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.069	Plasma Protein Binding (PPB):	98.03%
Volume Distribution (VD):	0.761	Fu:	3.61%

ADMET: Metabolism

CYP1A2-inhibitor:	0.378	CYP1A2-substrate:	0.846
CYP2C19-inhibitor:	0.128	CYP2C19-substrate:	0.569
CYP2C9-inhibitor:	0.438	CYP2C9-substrate:	0.271
CYP2D6-inhibitor:	0.794	CYP2D6-substrate:	0.15
CYP3A4-inhibitor:	0.392	CYP3A4-substrate:	0.401

ADMET: Excretion

Clearance (CL):

2.783

Half-life (T1/2):

0.489

ADMET: Toxicity

hERG Blockers:	0.214	Human Hepatotoxicity (H-HT):	0.503
Drug-inuced Liver Injury (DILI):	0.037	AMES Toxicity:	0.016
Rat Oral Acute Toxicity:	0.299	Maximum Recommended Daily Dose:	0.922
Skin Sensitization:	0.875	Carcinogencity:	0.042
Eye Corrosion:	0.003	Eye Irritation:	0.326
Respiratory Toxicity:	0.534

*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
ENC002924		0.786			D0W5LS		0.272
ENC003638		0.784			D0G8BV		0.260
ENC004572		0.776			D04ATM		0.260
ENC002182		0.776			D0W2EK		0.259
ENC003007		0.614			D0EP0C		0.255
ENC001862		0.600			D04GJN		0.252
ENC002674		0.600			D07BSQ		0.250
ENC005795		0.586			D0Q4SD		0.250
ENC000943		0.548			D0F1UL		0.250
ENC004573		0.528			D0X4RS		0.250

*Note: the compound similarity was calculated by RDKIT.