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	dankasterone A
	Molecular Formula	C28H40O3
	IUPAC Name*	(1R,9R,10R,13R,14R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione
	SMILES	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC(=O)[C@@]23[C@@]1(CC[C@@H]2[C@]4(CCC(=O)C=C4C(=O)C3)C)C
	InChI	InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)21-9-10-25(31)28-16-23(30)22-15-20(29)11-13-26(22,5)24(28)12-14-27(21,28)6/h7-8,15,17-19,21,24H,9-14,16H2,1-6H3/b8-7+/t18-,19+,21+,24+,26-,27+,28-/m0/s1
	InChIKey	MHVQURVXZWOWCF-VODCKUOWSA-N
	Synonyms	dankasterone A; N134xvii; Numata 134-XVII (amagata); CHEMBL250639
	CAS	NA
	PubChem CID	24179112
	ChEMBL ID	CHEMBL250639

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Sesquiterpenoids	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:	424.6	ALogp:	5.3
HBD:	0	HBA:	3
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	51.2	Aromatic Rings:	4
Heavy Atoms:	31	QED Weighted:	0.508

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.086	MDCK Permeability:	0.00002710
Pgp-inhibitor:	0.993	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.592
30% Bioavailability (F30%):	0.942

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.015	Plasma Protein Binding (PPB):	86.82%
Volume Distribution (VD):	1.107	Fu:	1.73%

ADMET: Metabolism

CYP1A2-inhibitor:	0.031	CYP1A2-substrate:	0.835
CYP2C19-inhibitor:	0.551	CYP2C19-substrate:	0.953
CYP2C9-inhibitor:	0.505	CYP2C9-substrate:	0.352
CYP2D6-inhibitor:	0.032	CYP2D6-substrate:	0.335
CYP3A4-inhibitor:	0.878	CYP3A4-substrate:	0.921

ADMET: Excretion

Clearance (CL):

2.226

Half-life (T1/2):

0.703

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.284
Drug-inuced Liver Injury (DILI):	0.135	AMES Toxicity:	0.026
Rat Oral Acute Toxicity:	0.828	Maximum Recommended Daily Dose:	0.882
Skin Sensitization:	0.688	Carcinogencity:	0.032
Eye Corrosion:	0.004	Eye Irritation:	0.057
Respiratory Toxicity:	0.702

*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
ENC003940		0.789			D06JPB		0.367
ENC002481		0.680			D0G8BV		0.358
ENC004615		0.625			D0G8OC		0.355
ENC004905		0.615			D0G5CF		0.350
ENC001861		0.547			D04GJN		0.345
ENC004737		0.547			D0IX6I		0.336
ENC004022		0.547			D0Z1XD		0.330
ENC002985		0.532			D0X4RS		0.325
ENC002188		0.532			D0I2SD		0.322
ENC001990		0.527			D0EP0C		0.320

*Note: the compound similarity was calculated by RDKIT.