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	Bipolacochlioquinone B
	Molecular Formula	C31H46O8
	IUPAC Name*	[2-[16-hydroxy-6-(2-hydroxypropan-2-yl)-3,12-dimethyl-14-oxo-7,11,18-trioxapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-12,15-dien-15-yl]-4-methylhexan-3-yl]acetate
	SMILES	CCC(C)C(OC(C)=O)C(C)C1=CC2(O)COC3C2=C(OC2(C)CCC4OC(C(C)(C)O)CCC4(C)C32)C1=O
	InChI	InChI=1S/C31H46O8/c1-9-16(2)24(37-18(4)32)17(3)19-14-31(35)15-36-26-22(31)25(23(19)33)39-30(8)13-11-21-29(7,27(26)30)12-10-20(38-21)28(5,6)34/h14,16-17,20-21,24,26-27,34-35H,9-13,15H2,1-8H3/t16-,17-,20+,21+,24+,26+,27+,29-,30+,31+/m0/s1
	InChIKey	KOMDCICQYVDNPI-VIOHRMRVSA-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: 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:	546.7	ALogp:	4.0
HBD:	2	HBA:	8
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	111.5	Aromatic Rings:	5
Heavy Atoms:	39	QED Weighted:	0.464

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.97	MDCK Permeability:	0.00001520
Pgp-inhibitor:	0.999	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.018	20% Bioavailability (F20%):	0.172
30% Bioavailability (F30%):	0.543

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.6	Plasma Protein Binding (PPB):	89.09%
Volume Distribution (VD):	1.895	Fu:	6.23%

ADMET: Metabolism

CYP1A2-inhibitor:	0.004	CYP1A2-substrate:	0.271
CYP2C19-inhibitor:	0.029	CYP2C19-substrate:	0.809
CYP2C9-inhibitor:	0.067	CYP2C9-substrate:	0.013
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.052
CYP3A4-inhibitor:	0.736	CYP3A4-substrate:	0.823

ADMET: Excretion

Clearance (CL):

3.624

Half-life (T1/2):

0.043

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.356
Drug-inuced Liver Injury (DILI):	0.817	AMES Toxicity:	0.068
Rat Oral Acute Toxicity:	0.976	Maximum Recommended Daily Dose:	0.928
Skin Sensitization:	0.076	Carcinogencity:	0.037
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.982

*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
ENC000943		0.717			D0W5LS		0.247
ENC004570		0.636			D0Y7LD		0.237
ENC004251		0.585			D0X7XG		0.236
ENC004573		0.578			D0I2SD		0.236
ENC001862		0.561			D04GJN		0.236
ENC002674		0.559			D0X4RS		0.235
ENC002182		0.522			D02CJX		0.233
ENC003489		0.522			D06AEO		0.231
ENC004572		0.522			D02CNR		0.230
ENC003638		0.519			D0W2EK		0.228

*Note: the compound similarity was calculated by RDKIT.