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	16-O-deacetylhelvolic acid 21,16-lactone
	Molecular Formula	C31H40O6
	IUPAC Name*	[(1S,2S,4S,9R,12S,13R,17S,18S,19S)-1,2,13,17-tetramethyl-7-(4-methylpent-3-enyl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14-dien-19-yl] acetate
	SMILES	C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]4[C@@]3(C[C@H]5C4=C(C(=O)O5)CCC=C(C)C)C)C)OC(=O)C
	InChI	InChI=1S/C31H40O6/c1-16(2)9-8-10-19-24-20-11-12-23-29(5)14-13-21(33)17(3)25(29)26(36-18(4)32)27(34)31(23,7)30(20,6)15-22(24)37-28(19)35/h9,13-14,17,20,22-23,25-26H,8,10-12,15H2,1-7H3/t17-,20+,22+,23+,25-,26+,29-,30+,31-/m1/s1
	InChIKey	UJLGIFPRBONJKE-PREXDRGQSA-N
	Synonyms	CHEMBL4211894; 16-O-deacetylhelvolic acid 21,16-lactone
	CAS	NA
	PubChem CID	139590094
	ChEMBL ID	CHEMBL4211894

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Steroids and steroid deri Subclass: Steroid lactones Direct Parent: Steroid 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:	508.6	ALogp:	5.3
HBD:	0	HBA:	6
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	86.7	Aromatic Rings:	5
Heavy Atoms:	37	QED Weighted:	0.365

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.993	MDCK Permeability:	0.00002830
Pgp-inhibitor:	0.962	Pgp-substrate:	0.638
Human Intestinal Absorption (HIA):	0.028	20% Bioavailability (F20%):	0.019
30% Bioavailability (F30%):	0.059

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.963	Plasma Protein Binding (PPB):	98.75%
Volume Distribution (VD):	2.119	Fu:	4.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.038	CYP1A2-substrate:	0.201
CYP2C19-inhibitor:	0.041	CYP2C19-substrate:	0.615
CYP2C9-inhibitor:	0.159	CYP2C9-substrate:	0.185
CYP2D6-inhibitor:	0.058	CYP2D6-substrate:	0.09
CYP3A4-inhibitor:	0.737	CYP3A4-substrate:	0.58

ADMET: Excretion

Clearance (CL):

10.312

Half-life (T1/2):

0.069

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.753
Drug-inuced Liver Injury (DILI):	0.569	AMES Toxicity:	0.031
Rat Oral Acute Toxicity:	0.983	Maximum Recommended Daily Dose:	0.916
Skin Sensitization:	0.277	Carcinogencity:	0.853
Eye Corrosion:	0.004	Eye Irritation:	0.018
Respiratory Toxicity:	0.984

*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
ENC003847		0.897			D0X7XG		0.327
ENC005152		0.652			D09WYX		0.279
ENC001480		0.633			D0D2TN		0.263
ENC003484		0.618			D0G7KJ		0.261
ENC005487		0.618			D0E9KA		0.255
ENC003780		0.608			D03ZZK		0.252
ENC005151		0.557			D0W2EK		0.244
ENC005155		0.543			D0H2MO		0.242
ENC005236		0.540			D09IEE		0.241
ENC005154		0.540			D01ZOG		0.239

*Note: the compound similarity was calculated by RDKIT.