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 C
	Molecular Formula	C28H37NO4
	IUPAC Name*	(1R,2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-2,12-dihydroxy-7-(hydroxymethyl)-5,14-dimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one
	SMILES	C[C@H]\1C[C@H](C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C1)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)O)CO
	InChI	InChI=1S/C28H37NO4/c1-17-12-13-24(31)28-22(11-7-10-21(14-17)16-30)26(32)19(3)18(2)25(28)23(29-27(28)33)15-20-8-5-4-6-9-20/h4-9,11-13,17-18,21-26,30-32H,3,10,14-16H2,1-2H3,(H,29,33)/b11-7+,13-12+/t17-,18-,21+,22+,23+,24-,25+,26-,28-/m1/s1
	InChIKey	LEEMZEPUCVSMLK-VYUOJDJFSA-N
	Synonyms	Diaporthichalasin C
	CAS	NA
	PubChem CID	146683414
	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:	451.6	ALogp:	2.8
HBD:	4	HBA:	4
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	89.8	Aromatic Rings:	4
Heavy Atoms:	33	QED Weighted:	0.526

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.461	MDCK Permeability:	0.00001050
Pgp-inhibitor:	0.001	Pgp-substrate:	0.988
Human Intestinal Absorption (HIA):	0.739	20% Bioavailability (F20%):	0.855
30% Bioavailability (F30%):	0.823

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.196	Plasma Protein Binding (PPB):	78.40%
Volume Distribution (VD):	0.724	Fu:	4.11%

ADMET: Metabolism

CYP1A2-inhibitor:	0.04	CYP1A2-substrate:	0.12
CYP2C19-inhibitor:	0.098	CYP2C19-substrate:	0.622
CYP2C9-inhibitor:	0.188	CYP2C9-substrate:	0.213
CYP2D6-inhibitor:	0.015	CYP2D6-substrate:	0.262
CYP3A4-inhibitor:	0.825	CYP3A4-substrate:	0.217

ADMET: Excretion

Clearance (CL):

4.487

Half-life (T1/2):

0.331

ADMET: Toxicity

hERG Blockers:	0.184	Human Hepatotoxicity (H-HT):	0.825
Drug-inuced Liver Injury (DILI):	0.786	AMES Toxicity:	0.052
Rat Oral Acute Toxicity:	0.936	Maximum Recommended Daily Dose:	0.995
Skin Sensitization:	0.386	Carcinogencity:	0.021
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.97

*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
ENC006133		0.847			D0I0DL		0.258
ENC004370		0.760			D0UA0I		0.243
ENC004369		0.760			D0D7KC		0.243
ENC004243		0.726			D06CWH		0.240
ENC003955		0.724			D0V3ZA		0.236
ENC004118		0.710			D0B6CC		0.234
ENC003718		0.710			D0SP3D		0.230
ENC004119		0.694			D09NNH		0.229
ENC004918		0.691			D0NS6H		0.227
ENC004544		0.691			D0C6NM		0.226

*Note: the compound similarity was calculated by RDKIT.