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	Bipolarisorokin N
	Molecular Formula	C33H48O6
	IUPAC Name*	8-[[4-(6-formyl-1,7-dimethyl-4-propan-2-yl-8-bicyclo[3.2.1]oct-6-enyl)-2-hydroxybut-3-enoyl]oxymethyl]-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6-carboxylicacid
	SMILES	CC1=C(C=O)C2C(C(C)C)CCC1(C)C2C=CC(O)C(=O)OCC1C2C(C(=O)O)=C(C)C1(C)CCC2C(C)C
	InChI	InChI=1S/C33H48O6/c1-17(2)21-11-13-32(7)19(5)23(15-34)28(21)24(32)9-10-26(35)31(38)39-16-25-29-22(18(3)4)12-14-33(25,8)20(6)27(29)30(36)37/h9-10,15,17-18,21-22,24-26,28-29,35H,11-14,16H2,1-8H3,(H,36,37)/b10-9+/t21-,22-,24+,25+,26-,28-,29+,32+,33+/m1/s1
	InChIKey	AFJGMOLXDHXYFP-YNGDCHNLSA-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: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Sesquiterpenoids	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:	540.74	ALogp:	6.0
HBD:	2	HBA:	5
Rotatable Bonds:	9	Lipinski's rule of five:	Rejected
Polar Surface Area:	100.9	Aromatic Rings:	4
Heavy Atoms:	39	QED Weighted:	0.209

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.056	MDCK Permeability:	0.00001630
Pgp-inhibitor:	0.981	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.01	20% Bioavailability (F20%):	0.013
30% Bioavailability (F30%):	0.89

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.028	Plasma Protein Binding (PPB):	96.90%
Volume Distribution (VD):	0.672	Fu:	1.71%

ADMET: Metabolism

CYP1A2-inhibitor:	0.015	CYP1A2-substrate:	0.692
CYP2C19-inhibitor:	0.167	CYP2C19-substrate:	0.897
CYP2C9-inhibitor:	0.251	CYP2C9-substrate:	0.131
CYP2D6-inhibitor:	0.016	CYP2D6-substrate:	0.148
CYP3A4-inhibitor:	0.462	CYP3A4-substrate:	0.858

ADMET: Excretion

Clearance (CL):

5.234

Half-life (T1/2):

0.035

ADMET: Toxicity

hERG Blockers:	0.025	Human Hepatotoxicity (H-HT):	0.229
Drug-inuced Liver Injury (DILI):	0.746	AMES Toxicity:	0.029
Rat Oral Acute Toxicity:	0.193	Maximum Recommended Daily Dose:	0.412
Skin Sensitization:	0.125	Carcinogencity:	0.224
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.939

*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
ENC005681		0.839			D0X7XG		0.230
ENC005679		0.532			D01CKY		0.227
ENC005678		0.528			D0W5LS		0.224
ENC005680		0.514			D0G5CF		0.224
ENC005686		0.440			D0Y7LD		0.222
ENC005687		0.429			D0X4RS		0.220
ENC002278		0.398			D0G8OC		0.219
ENC003555		0.373			D02CJX		0.218
ENC001779		0.367			D05RXI		0.216
ENC004002		0.319			D0V2JK		0.211

*Note: the compound similarity was calculated by RDKIT.