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	decaturin D
	Molecular Formula	C30H35NO4
	IUPAC Name*	(2S,4'aR,4'bR,8'aR,10'aR)-1',1',4'a,7',8'a-pentamethyl-6-pyridin-3-ylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione
	SMILES	CC1=CC[C@@H]2[C@]3(CCC(=O)C([C@@H]3CC[C@]2([C@]14CC5=C(O4)C=C(OC5=O)C6=CN=CC=C6)C)(C)C)C
	InChI	InChI=1S/C30H35NO4/c1-18-8-9-24-28(4)12-11-25(32)27(2,3)23(28)10-13-29(24,5)30(18)16-20-22(35-30)15-21(34-26(20)33)19-7-6-14-31-17-19/h6-8,14-15,17,23-24H,9-13,16H2,1-5H3/t23-,24+,28-,29+,30-/m0/s1
	InChIKey	AHYSWFBBMLPXFU-XBRQCBKPSA-N
	Synonyms	decaturin D; CHEMBL479323
	CAS	NA
	PubChem CID	11178957
	ChEMBL ID	CHEMBL479323

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Terpene lactones Direct Parent: Diterpene lactones	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:	473.6	ALogp:	4.8
HBD:	0	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	65.5	Aromatic Rings:	6
Heavy Atoms:	35	QED Weighted:	0.463

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.077	MDCK Permeability:	0.00003770
Pgp-inhibitor:	0.967	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.116
30% Bioavailability (F30%):	0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.195	Plasma Protein Binding (PPB):	95.34%
Volume Distribution (VD):	1.92	Fu:	4.23%

ADMET: Metabolism

CYP1A2-inhibitor:	0.215	CYP1A2-substrate:	0.678
CYP2C19-inhibitor:	0.724	CYP2C19-substrate:	0.825
CYP2C9-inhibitor:	0.855	CYP2C9-substrate:	0.866
CYP2D6-inhibitor:	0.076	CYP2D6-substrate:	0.849
CYP3A4-inhibitor:	0.932	CYP3A4-substrate:	0.389

ADMET: Excretion

Clearance (CL):

6.689

Half-life (T1/2):

0.507

ADMET: Toxicity

hERG Blockers:	0.05	Human Hepatotoxicity (H-HT):	0.439
Drug-inuced Liver Injury (DILI):	0.65	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.151	Maximum Recommended Daily Dose:	0.893
Skin Sensitization:	0.158	Carcinogencity:	0.035
Eye Corrosion:	0.003	Eye Irritation:	0.016
Respiratory Toxicity:	0.829

*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
ENC003422		0.798			D06CNP		0.302
ENC003423		0.719			D02STN		0.301
ENC002412		0.695			D04GJN		0.239
ENC002102		0.616			D0N0RU		0.226
ENC003130		0.558			D0V4WD		0.222
ENC005020		0.545			D0Q4SD		0.221
ENC002080		0.542			D0C7JF		0.221
ENC002192		0.532			D0EP0C		0.218
ENC002410		0.519			D09IPV		0.216
ENC002411		0.500			D0Z4ZT		0.215

*Note: the compound similarity was calculated by RDKIT.