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 F
	Molecular Formula	C28H37NO4
	IUPAC Name*	(1R,2R,3E,5S,7R,9E,11R,12S,14S,15R,16S)-16-benzyl-2,7,12-trihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one
	SMILES	C[C@H]\1C[C@](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)(C)O
	InChI	InChI=1S/C28H37NO4/c1-17-12-13-23(30)28-21(11-8-14-27(4,33)16-17)25(31)19(3)18(2)24(28)22(29-26(28)32)15-20-9-6-5-7-10-20/h5-13,17-18,21-25,30-31,33H,3,14-16H2,1-2,4H3,(H,29,32)/b11-8+,13-12+/t17-,18-,21+,22+,23-,24+,25-,27-,28-/m1/s1
	InChIKey	CPBCRDXOMYWIMA-OQRQTMPTSA-N
	Synonyms	Diaporthichalasin F
	CAS	NA
	PubChem CID	156582433
	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:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	89.8	Aromatic Rings:	4
Heavy Atoms:	33	QED Weighted:	0.513

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.493	MDCK Permeability:	0.00001190
Pgp-inhibitor:	0.001	Pgp-substrate:	0.989
Human Intestinal Absorption (HIA):	0.185	20% Bioavailability (F20%):	0.742
30% Bioavailability (F30%):	0.704

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.225	Plasma Protein Binding (PPB):	75.64%
Volume Distribution (VD):	0.761	Fu:	8.89%

ADMET: Metabolism

CYP1A2-inhibitor:	0.027	CYP1A2-substrate:	0.179
CYP2C19-inhibitor:	0.109	CYP2C19-substrate:	0.765
CYP2C9-inhibitor:	0.117	CYP2C9-substrate:	0.097
CYP2D6-inhibitor:	0.011	CYP2D6-substrate:	0.124
CYP3A4-inhibitor:	0.893	CYP3A4-substrate:	0.246

ADMET: Excretion

Clearance (CL):

4.57

Half-life (T1/2):

0.17

ADMET: Toxicity

hERG Blockers:	0.235	Human Hepatotoxicity (H-HT):	0.531
Drug-inuced Liver Injury (DILI):	0.155	AMES Toxicity:	0.014
Rat Oral Acute Toxicity:	0.957	Maximum Recommended Daily Dose:	0.996
Skin Sensitization:	0.149	Carcinogencity:	0.038
Eye Corrosion:	0.003	Eye Irritation:	0.01
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
ENC004243		0.784			D06CWH		0.258
ENC006133		0.782			D0V3ZA		0.251
ENC004120		0.760			D0SP3D		0.251
ENC004369		0.733			D0I0DL		0.250
ENC004544		0.729			D0D7KC		0.245
ENC004918		0.729			D09NNH		0.244
ENC003955		0.714			D01TSI		0.244
ENC004118		0.655			D0R1BD		0.232
ENC003718		0.655			D0IN7I		0.228
ENC004468		0.652			D0TB8C		0.228

*Note: the compound similarity was calculated by RDKIT.