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 H
	Molecular Formula	C30H39NO5
	IUPAC Name*	[(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-2-hydroxy-16-[(4-hydroxyphenyl)methyl]-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-13-yl]methyl acetate
	SMILES	C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@H](C1)C)O)C(=O)N[C@H]3CC4=CC=C(C=C4)O)C)COC(=O)C
	InChI	InChI=1S/C30H39NO5/c1-18-6-5-7-24-16-23(17-36-21(4)32)20(3)28-26(15-22-9-11-25(33)12-10-22)31-29(35)30(24,28)27(34)13-8-19(2)14-18/h5,7-13,16,18-20,24,26-28,33-34H,6,14-15,17H2,1-4H3,(H,31,35)/b7-5+,13-8+/t18-,19+,20+,24-,26-,27+,28-,30+/m0/s1
	InChIKey	MXNKDAVEHMJDTC-PULVDKHCSA-N
	Synonyms	Diaporthichalasin H
	CAS	NA
	PubChem CID	156582435
	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:	493.6	ALogp:	4.3
HBD:	3	HBA:	5
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	95.9	Aromatic Rings:	4
Heavy Atoms:	36	QED Weighted:	0.411

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.106	MDCK Permeability:	0.00001080
Pgp-inhibitor:	0.003	Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	0.843	20% Bioavailability (F20%):	0.644
30% Bioavailability (F30%):	0.935

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.359	Plasma Protein Binding (PPB):	89.85%
Volume Distribution (VD):	0.714	Fu:	2.52%

ADMET: Metabolism

CYP1A2-inhibitor:	0.271	CYP1A2-substrate:	0.106
CYP2C19-inhibitor:	0.903	CYP2C19-substrate:	0.476
CYP2C9-inhibitor:	0.883	CYP2C9-substrate:	0.873
CYP2D6-inhibitor:	0.551	CYP2D6-substrate:	0.792
CYP3A4-inhibitor:	0.93	CYP3A4-substrate:	0.258

ADMET: Excretion

Clearance (CL):

4.174

Half-life (T1/2):

0.337

ADMET: Toxicity

hERG Blockers:	0.083	Human Hepatotoxicity (H-HT):	0.109
Drug-inuced Liver Injury (DILI):	0.928	AMES Toxicity:	0.152
Rat Oral Acute Toxicity:	0.739	Maximum Recommended Daily Dose:	0.986
Skin Sensitization:	0.239	Carcinogencity:	0.505
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.983

*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
ENC004371		0.829			D0S2BV		0.257
ENC004119		0.675			D06WTZ		0.233
ENC004118		0.566			D0H0ND		0.230
ENC006133		0.562			D0I0DL		0.225
ENC003718		0.528			D06XZW		0.224
ENC004368		0.524			D0B3QM		0.223
ENC005130		0.524			D00LFB		0.223
ENC005442		0.507			D0UA0I		0.222
ENC005441		0.504			D0D7KC		0.222
ENC004745		0.496			D0E9KA		0.221

*Note: the compound similarity was calculated by RDKIT.