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 I
	Molecular Formula	C32H36N2O4
	IUPAC Name*	(1S,6R,7E,9S,11E,13R,16R,27S,30R)-6-hydroxy-7,9,16,30-tetramethyl-18,28-diazahexacyclo[14.13.1.01,13.017,25.019,24.027,30]triaconta-3,7,11,17(25),19,21,23-heptaene-2,5,29-trione
	SMILES	C[C@H]\1C/C=C/[C@H]2CC[C@]3(C4=C(C[C@H]5[C@]3([C@@]2(C(=O)C=CC(=O)[C@@H](/C(=C1)/C)O)C(=O)N5)C)C6=CC=CC=C6N4)C
	InChI	InChI=1S/C32H36N2O4/c1-18-8-7-9-20-14-15-30(3)28-22(21-10-5-6-11-23(21)33-28)17-25-31(30,4)32(20,29(38)34-25)26(36)13-12-24(35)27(37)19(2)16-18/h5-7,9-13,16,18,20,25,27,33,37H,8,14-15,17H2,1-4H3,(H,34,38)/b9-7+,13-12?,19-16+/t18-,20-,25-,27+,30-,31+,32-/m0/s1
	InChIKey	CNOXPHKUUAMNSN-VXHPOFCZSA-N
	Synonyms	Penochalasin I
	CAS	NA
	PubChem CID	139590394
	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:	512.6	ALogp:	4.7
HBD:	3	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Rejected
Polar Surface Area:	99.3	Aromatic Rings:	6
Heavy Atoms:	38	QED Weighted:	0.342

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.959	MDCK Permeability:	0.00002210
Pgp-inhibitor:	0.994	Pgp-substrate:	0.205
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.081
30% Bioavailability (F30%):	0.268

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.256	Plasma Protein Binding (PPB):	97.57%
Volume Distribution (VD):	0.278	Fu:	1.31%

ADMET: Metabolism

CYP1A2-inhibitor:	0.087	CYP1A2-substrate:	0.781
CYP2C19-inhibitor:	0.862	CYP2C19-substrate:	0.679
CYP2C9-inhibitor:	0.807	CYP2C9-substrate:	0.91
CYP2D6-inhibitor:	0.459	CYP2D6-substrate:	0.24
CYP3A4-inhibitor:	0.944	CYP3A4-substrate:	0.707

ADMET: Excretion

Clearance (CL):

2.932

Half-life (T1/2):

0.27

ADMET: Toxicity

hERG Blockers:	0.052	Human Hepatotoxicity (H-HT):	0.407
Drug-inuced Liver Injury (DILI):	0.079	AMES Toxicity:	0.299
Rat Oral Acute Toxicity:	0.974	Maximum Recommended Daily Dose:	0.929
Skin Sensitization:	0.225	Carcinogencity:	0.77
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.965

*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
ENC004473		0.503			D05MQK		0.275
ENC002120		0.500			D01HTL		0.267
ENC003226		0.497			D01TSI		0.265
ENC002440		0.486			D04RLY		0.262
ENC004308		0.483			D06CWH		0.258
ENC006149		0.453			D01JGV		0.257
ENC003245		0.442			D0U7GP		0.257
ENC003586		0.433			D08VRO		0.252
ENC002681		0.417			D0V3ZA		0.251
ENC003856		0.409			D0OT9S		0.250

*Note: the compound similarity was calculated by RDKIT.