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 K
	Molecular Formula	C32H34N2O4
	IUPAC Name*	(1S,7E,9S,11E,13S,16S,27S,30R)-7,9,15,16-tetramethyl-18,28-diazahexacyclo[14.13.1.01,13.017,25.019,24.027,30]triaconta-7,11,14,17(25),19,21,23-heptaene-2,5,6,29-tetrone
	SMILES	C[C@H]\1C/C=C/[C@H]2C=C([C@@]3([C@@H]4[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]4CC5=C3NC6=CC=CC=C56)C)C
	InChI	InChI=1S/C32H34N2O4/c1-17-8-7-9-20-15-19(3)31(4)28-24(16-22-21-10-5-6-11-23(21)33-29(22)31)34-30(38)32(20,28)26(36)13-12-25(35)27(37)18(2)14-17/h5-7,9-11,14-15,17,20,24,28,33H,8,12-13,16H2,1-4H3,(H,34,38)/b9-7+,18-14+/t17-,20-,24-,28+,31+,32+/m0/s1
	InChIKey	CZYPLDPCWJLDNG-SMCSONOWSA-N
	Synonyms	penochalasin K
	CAS	NA
	PubChem CID	156581489
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Indoles and derivatives Subclass: Carbazoles Direct Parent: Pyrrolocarbazoles	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:	510.6	ALogp:	4.1
HBD:	2	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Rejected
Polar Surface Area:	96.1	Aromatic Rings:	6
Heavy Atoms:	38	QED Weighted:	0.292

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.976	MDCK Permeability:	0.00002740
Pgp-inhibitor:	0.969	Pgp-substrate:	0.975
Human Intestinal Absorption (HIA):	0.054	20% Bioavailability (F20%):	0.165
30% Bioavailability (F30%):	0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.922	Plasma Protein Binding (PPB):	97.29%
Volume Distribution (VD):	0.311	Fu:	1.24%

ADMET: Metabolism

CYP1A2-inhibitor:	0.064	CYP1A2-substrate:	0.73
CYP2C19-inhibitor:	0.836	CYP2C19-substrate:	0.705
CYP2C9-inhibitor:	0.842	CYP2C9-substrate:	0.798
CYP2D6-inhibitor:	0.552	CYP2D6-substrate:	0.22
CYP3A4-inhibitor:	0.957	CYP3A4-substrate:	0.596

ADMET: Excretion

Clearance (CL):

8.057

Half-life (T1/2):

0.078

ADMET: Toxicity

hERG Blockers:	0.082	Human Hepatotoxicity (H-HT):	0.192
Drug-inuced Liver Injury (DILI):	0.134	AMES Toxicity:	0.472
Rat Oral Acute Toxicity:	0.94	Maximum Recommended Daily Dose:	0.964
Skin Sensitization:	0.874	Carcinogencity:	0.892
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.987

*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
ENC002680		0.581			D05MQK		0.284
ENC002441		0.574			D01JGV		0.266
ENC004465		0.558			D0U7GP		0.266
ENC002442		0.540			D01HTL		0.249
ENC003856		0.511			D01TSI		0.245
ENC003245		0.493			D04RLY		0.244
ENC003855		0.483			D08VRO		0.243
ENC002443		0.456			D09HDR		0.243
ENC003586		0.443			D09QVV		0.240
ENC004470		0.443			D0W9MM		0.237

*Note: the compound similarity was calculated by RDKIT.