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	Diaporthichalasin D
	Molecular Formula	C28H37NO3
	IUPAC Name*	(1R,2R,3E,5S,7S,9E,11R,12S,15R,16S)-16-benzyl-2,12-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-18-one
	SMILES	C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2([C@@H](/C=C/[C@H](C1)C)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)C)O
	InChI	InChI=1S/C28H37NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-14,17-18,22-26,30-31H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,18+,22-,23-,24+,25-,26+,28+/m0/s1
	InChIKey	FLVNEDIENMGZKO-MYRMBDNYSA-N
	Synonyms	Diaporthichalasin D
	CAS	NA
	PubChem CID	156582431
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Alkaloids and derivatives Class: Cytochalasans Subclass: No Rank at Level Subclass Direct Parent: Cytochalasans	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:	435.6	ALogp:	3.7
HBD:	3	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	69.6	Aromatic Rings:	4
Heavy Atoms:	32	QED Weighted:	0.586

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.203	MDCK Permeability:	0.00001110
Pgp-inhibitor:	0.232	Pgp-substrate:	0.998
Human Intestinal Absorption (HIA):	0.602	20% Bioavailability (F20%):	0.371
30% Bioavailability (F30%):	0.289

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.019	Plasma Protein Binding (PPB):	91.81%
Volume Distribution (VD):	1.144	Fu:	3.46%

ADMET: Metabolism

CYP1A2-inhibitor:	0.068	CYP1A2-substrate:	0.131
CYP2C19-inhibitor:	0.869	CYP2C19-substrate:	0.609
CYP2C9-inhibitor:	0.806	CYP2C9-substrate:	0.757
CYP2D6-inhibitor:	0.054	CYP2D6-substrate:	0.812
CYP3A4-inhibitor:	0.902	CYP3A4-substrate:	0.325

ADMET: Excretion

Clearance (CL):

5.871

Half-life (T1/2):

0.16

ADMET: Toxicity

hERG Blockers:	0.258	Human Hepatotoxicity (H-HT):	0.85
Drug-inuced Liver Injury (DILI):	0.28	AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0.889	Maximum Recommended Daily Dose:	0.991
Skin Sensitization:	0.564	Carcinogencity:	0.005
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.927

*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
ENC005130		1.000			D0I0DL		0.254
ENC003169		0.782			D0SP3D		0.247
ENC005129		0.762			D09NNH		0.247
ENC005134		0.760			D0V3ZA		0.247
ENC006133		0.745			D06CWH		0.245
ENC002763		0.664			D0IN7I		0.241
ENC004120		0.645			D0UA0I		0.239
ENC002161		0.634			D0D7KC		0.239
ENC004118		0.622			D01TSI		0.233
ENC003718		0.622			D0H6TP		0.231

*Note: the compound similarity was calculated by RDKIT.