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	Phomoparagin A
	Molecular Formula	C29H37NO3
	IUPAC Name*	4-benzyl-2-hydroxy-5,6,14,16-tetramethyl-7-methylidene-11-oxa-3-azapentacyclo[8.8.0.01,5.08,18.012,19]octadec-16-en-2-one
	SMILES	C=C1C2OC3CC(C)CC(C)=CC4C3C2C2(C(=O)NC(Cc3ccccc3)C2(C)C1C)C4O
	InChI	InChI=1S/C29H37NO3/c1-15-11-16(2)13-21-23-20(12-15)26(31)29-24(23)25(33-21)17(3)18(4)28(29,5)22(30-27(29)32)14-19-9-7-6-8-10-19/h6-10,12,16,18,20-26,31H,3,11,13-14H2,1-2,4-5H3,(H,30,32)/b15-12-/t16-,18-,20+,21-,22+,23-,24+,25-,26-,28+,29+/m1/s1
	InChIKey	IGWABSJTWXINBH-FWILZWOQSA-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: Isoindoles and derivative Subclass: Isoindolines Direct Parent: Isoindolones	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:	447.62	ALogp:	4.3
HBD:	2	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	58.6	Aromatic Rings:	6
Heavy Atoms:	33	QED Weighted:	0.638

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.837	MDCK Permeability:	0.00016661
Pgp-inhibitor:	0.089	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.011
30% Bioavailability (F30%):	0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.246	Plasma Protein Binding (PPB):	92.16%
Volume Distribution (VD):	1.553	Fu:	3.91%

ADMET: Metabolism

CYP1A2-inhibitor:	0.022	CYP1A2-substrate:	0.307
CYP2C19-inhibitor:	0.453	CYP2C19-substrate:	0.827
CYP2C9-inhibitor:	0.231	CYP2C9-substrate:	0.159
CYP2D6-inhibitor:	0.017	CYP2D6-substrate:	0.339
CYP3A4-inhibitor:	0.711	CYP3A4-substrate:	0.721

ADMET: Excretion

Clearance (CL):

11.496

Half-life (T1/2):

0.007

ADMET: Toxicity

hERG Blockers:	0.053	Human Hepatotoxicity (H-HT):	0.396
Drug-inuced Liver Injury (DILI):	0.038	AMES Toxicity:	0.043
Rat Oral Acute Toxicity:	0.993	Maximum Recommended Daily Dose:	0.885
Skin Sensitization:	0.138	Carcinogencity:	0.05
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.955

*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
ENC003937		0.564			D0V3ZA		0.250
ENC003956		0.529			D0SP3D		0.243
ENC003936		0.521			D09NNH		0.243
ENC005759		0.516			D01TSI		0.243
ENC006060		0.484			D05VQI		0.235
ENC005760		0.472			D06CWH		0.232
ENC005127		0.468			D0W7RJ		0.231
ENC005128		0.460			D0R1BD		0.230
ENC004540		0.437			D0M6VK		0.227
ENC004543		0.415			D0IN7I		0.226

*Note: the compound similarity was calculated by RDKIT.