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 A
	Molecular Formula	C32H48O7
	IUPAC Name*	[2-[6-(2-hydroxypropan-2-yl)-3,11,14-trimethyl-7,12,18,20-tetraoxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-13,15,17(21)-trien-15-yl]-4-methylhexan-3-yl]acetate
	SMILES	CCC(C)C(OC(C)=O)C(C)c1cc2c3c(c1C)OC1(C)CCC4OC(C(C)(C)O)CCC4(C)C1C3OCO2
	InChI	InChI=1S/C32H48O7/c1-10-17(2)26(37-20(5)33)18(3)21-15-22-25-27(19(21)4)39-32(9)14-12-24-31(8,29(32)28(25)36-16-35-22)13-11-23(38-24)30(6,7)34/h15,17-18,23-24,26,28-29,34H,10-14,16H2,1-9H3/t17-,18-,23+,24+,26+,28+,29+,31-,32+/m0/s1
	InChIKey	GNBNFERUAIVQSQ-ZROGDPERSA-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: Benzopyrans Subclass: 1-benzopyrans Direct Parent: Xanthenes	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:	544.73	ALogp:	6.4
HBD:	1	HBA:	7
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	83.5	Aromatic Rings:	5
Heavy Atoms:	39	QED Weighted:	0.418

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.937	MDCK Permeability:	0.00001260
Pgp-inhibitor:	0.998	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.014
30% Bioavailability (F30%):	0.661

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.26	Plasma Protein Binding (PPB):	98.68%
Volume Distribution (VD):	1.56	Fu:	2.46%

ADMET: Metabolism

CYP1A2-inhibitor:	0.008	CYP1A2-substrate:	0.745
CYP2C19-inhibitor:	0.049	CYP2C19-substrate:	0.951
CYP2C9-inhibitor:	0.092	CYP2C9-substrate:	0.072
CYP2D6-inhibitor:	0.033	CYP2D6-substrate:	0.129
CYP3A4-inhibitor:	0.45	CYP3A4-substrate:	0.888

ADMET: Excretion

Clearance (CL):

6.828

Half-life (T1/2):

0.028

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.602
Drug-inuced Liver Injury (DILI):	0.282	AMES Toxicity:	0.061
Rat Oral Acute Toxicity:	0.803	Maximum Recommended Daily Dose:	0.751
Skin Sensitization:	0.035	Carcinogencity:	0.032
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.693

*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
ENC004571		0.636			D0Y7LD		0.235
ENC004251		0.617			D0W5LS		0.229
ENC000943		0.605			D0L7AS		0.216
ENC004573		0.504			D01CKY		0.215
ENC001862		0.479			D02CJX		0.215
ENC003006		0.474			D0X7XG		0.213
ENC002674		0.474			D0T7ZQ		0.213
ENC005794		0.465			D0W2EK		0.212
ENC002182		0.454			D04GJN		0.208
ENC003489		0.454			D08IWD		0.208

*Note: the compound similarity was calculated by RDKIT.