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	phomopchalasin C2
	Molecular Formula	C27H34N2O4
	IUPAC Name*	6-amino-4-benzyl-17,18-dihydroxy-7,13,15-trimethyl-10-oxa-3-azapentacyclo[13.2.2.01,5.08,19.011,18]nonadeca-6,14-dien-2-one
	SMILES	CC1=CC(C)CC2OC3C(C)=C(N)C4C(Cc5ccccc5)NC(=O)C45C(O)C(O)C1C2C35
	InChI	InChI=1S/C27H34N2O4/c1-12-9-13(2)18-19-17(10-12)33-24-14(3)22(28)20-16(11-15-7-5-4-6-8-15)29-26(32)27(20,21(19)24)25(31)23(18)30/h4-9,12,16-21,23-25,30-31H,10-11,28H2,1-3H3,(H,29,32)/t12-,16+,17-,18+,19+,20-,21+,23-,24+,25-,27-/m1/s1
	InChIKey	JWQRTUMKGRZDKN-BZMOPKPVSA-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: Azaspirodecane derivative Subclass: No Rank at Level Subclass Direct Parent: Azaspirodecane derivative	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:	450.58	ALogp:	1.9
HBD:	4	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	104.8	Aromatic Rings:	6
Heavy Atoms:	33	QED Weighted:	0.519

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.09	MDCK Permeability:	0.00010861
Pgp-inhibitor:	0	Pgp-substrate:	0.303
Human Intestinal Absorption (HIA):	0.39	20% Bioavailability (F20%):	0.075
30% Bioavailability (F30%):	0.022

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.237	Plasma Protein Binding (PPB):	94.49%
Volume Distribution (VD):	2.204	Fu:	4.54%

ADMET: Metabolism

CYP1A2-inhibitor:	0.011	CYP1A2-substrate:	0.155
CYP2C19-inhibitor:	0.026	CYP2C19-substrate:	0.772
CYP2C9-inhibitor:	0.017	CYP2C9-substrate:	0.108
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.265
CYP3A4-inhibitor:	0.572	CYP3A4-substrate:	0.55

ADMET: Excretion

Clearance (CL):

10.475

Half-life (T1/2):

0.026

ADMET: Toxicity

hERG Blockers:	0.019	Human Hepatotoxicity (H-HT):	0.465
Drug-inuced Liver Injury (DILI):	0.457	AMES Toxicity:	0.025
Rat Oral Acute Toxicity:	0.97	Maximum Recommended Daily Dose:	0.792
Skin Sensitization:	0.029	Carcinogencity:	0.04
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.954

*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
ENC005127		0.784			D0SP3D		0.230
ENC003936		0.752			D09NNH		0.229
ENC003956		0.611			D0V3ZA		0.229
ENC006060		0.545			D0IN7I		0.226
ENC004543		0.508			D01XDL		0.226
ENC003937		0.488			D02PAH		0.222
ENC004368		0.472			D01TSI		0.222
ENC005129		0.472			D0R1BD		0.220
ENC005130		0.472			D05ZJG		0.217
ENC005758		0.460			D0M6VK		0.217

*Note: the compound similarity was calculated by RDKIT.