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	Penochalasin A1
	Molecular Formula	C33H35N3O4
	IUPAC Name*	(2R,5S,6R,7S,8R,10S,11R,12E,15S,16E)-5-(1H-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(22),12,16,20-tetraene-3,18,19-trione
	SMILES	C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C5=CC=C(N5)C(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]4CC6=CNC7=CC=CC=C76)C)C
	InChI	InChI=1S/C33H35N3O4/c1-17-8-7-10-22-30-32(4,40-30)19(3)27-25(15-20-16-34-23-11-6-5-9-21(20)23)36-31(39)33(22,27)26-13-12-24(35-26)29(38)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,25,27,30,34-35H,8,15H2,1-4H3,(H,36,39)/b10-7+,18-14+/t17-,19-,22-,25-,27-,30-,32+,33+/m0/s1
	InChIKey	VOLUCNCCBUTEQO-KOHYOEEMSA-N
	Synonyms	Penochalasin A1; CHEMBL505879; Q15426991
	CAS	NA
	PubChem CID	44575229
	ChEMBL ID	CHEMBL505879

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Macrolactams Subclass: No Rank at Level Subclass Direct Parent: Macrolactams	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:	537.6	ALogp:	4.6
HBD:	3	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	107.0	Aromatic Rings:	7
Heavy Atoms:	40	QED Weighted:	0.237

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.004	MDCK Permeability:	0.00000733
Pgp-inhibitor:	0.999	Pgp-substrate:	0.08
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.051
30% Bioavailability (F30%):	0.083

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.026	Plasma Protein Binding (PPB):	99.97%
Volume Distribution (VD):	0.39	Fu:	2.04%

ADMET: Metabolism

CYP1A2-inhibitor:	0.144	CYP1A2-substrate:	0.252
CYP2C19-inhibitor:	0.806	CYP2C19-substrate:	0.199
CYP2C9-inhibitor:	0.871	CYP2C9-substrate:	0.305
CYP2D6-inhibitor:	0.289	CYP2D6-substrate:	0.188
CYP3A4-inhibitor:	0.952	CYP3A4-substrate:	0.241

ADMET: Excretion

Clearance (CL):

3.564

Half-life (T1/2):

0.182

ADMET: Toxicity

hERG Blockers:	0.294	Human Hepatotoxicity (H-HT):	0.801
Drug-inuced Liver Injury (DILI):	0.861	AMES Toxicity:	0.583
Rat Oral Acute Toxicity:	0.889	Maximum Recommended Daily Dose:	0.97
Skin Sensitization:	0.082	Carcinogencity:	0.064
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.969

*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
ENC004465		0.748			D01TSI		0.276
ENC004470		0.708			D0V3ZA		0.262
ENC004473		0.708			D02DMQ		0.257
ENC003586		0.682			D09NNH		0.255
ENC002166		0.632			D0SP3D		0.255
ENC002120		0.593			D0BV3J		0.254
ENC002442		0.590			D05MQK		0.247
ENC006149		0.574			D0W7WC		0.240
ENC002680		0.563			D02XIY		0.238
ENC002441		0.556			D0V9WF		0.231

*Note: the compound similarity was calculated by RDKIT.