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	6-O-propionyl-6,16-O-dideacetylhelvolic acid 21,16-lactone
	Molecular Formula	C32H42O6
	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] propanoate
	SMILES	CCC(=O)O[C@H]1[C@H]2[C@@H](C(=O)C=C[C@@]2([C@@H]3CC[C@H]4C5=C(C(=O)O[C@H]5C[C@@]4([C@]3(C1=O)C)C)CCC=C(C)C)C)C
	InChI	InChI=1S/C32H42O6/c1-8-24(34)38-27-26-18(4)21(33)14-15-30(26,5)23-13-12-20-25-19(11-9-10-17(2)3)29(36)37-22(25)16-31(20,6)32(23,7)28(27)35/h10,14-15,18,20,22-23,26-27H,8-9,11-13,16H2,1-7H3/t18-,20+,22+,23+,26-,27+,30-,31+,32-/m1/s1
	InChIKey	ZNJSAZSREDLBFV-DGYAOCMVSA-N
	Synonyms	CHEMBL4212440; 6-O-propionyl-6,16-O-dideacetylhelvolic acid 21,16-lactone
	CAS	NA
	PubChem CID	139590095
	ChEMBL ID	CHEMBL4212440

*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:	522.7	ALogp:	5.8
HBD:	0	HBA:	6
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	86.7	Aromatic Rings:	5
Heavy Atoms:	38	QED Weighted:	0.333

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.996	MDCK Permeability:	0.00002870
Pgp-inhibitor:	0.969	Pgp-substrate:	0.724
Human Intestinal Absorption (HIA):	0.024	20% Bioavailability (F20%):	0.02
30% Bioavailability (F30%):	0.126

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.897	Plasma Protein Binding (PPB):	98.12%
Volume Distribution (VD):	2.168	Fu:	3.81%

ADMET: Metabolism

CYP1A2-inhibitor:	0.042	CYP1A2-substrate:	0.214
CYP2C19-inhibitor:	0.08	CYP2C19-substrate:	0.585
CYP2C9-inhibitor:	0.219	CYP2C9-substrate:	0.255
CYP2D6-inhibitor:	0.064	CYP2D6-substrate:	0.084
CYP3A4-inhibitor:	0.812	CYP3A4-substrate:	0.608

ADMET: Excretion

Clearance (CL):

16.214

Half-life (T1/2):

0.06

ADMET: Toxicity

hERG Blockers:	0.016	Human Hepatotoxicity (H-HT):	0.626
Drug-inuced Liver Injury (DILI):	0.596	AMES Toxicity:	0.019
Rat Oral Acute Toxicity:	0.977	Maximum Recommended Daily Dose:	0.925
Skin Sensitization:	0.258	Carcinogencity:	0.791
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.982

*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
ENC003846		0.897			D0X7XG		0.295
ENC005152		0.636			D09IEE		0.276
ENC001480		0.570			D0D2TN		0.275
ENC003484		0.558			D0X2LV		0.269
ENC005487		0.558			D09WYX		0.265
ENC003780		0.557			D00XPC		0.265
ENC005151		0.522			D03SXE		0.250
ENC005154		0.507			D0E9KA		0.250
ENC005236		0.507			D01ZOG		0.250
ENC005155		0.496			D09NNA		0.250

*Note: the compound similarity was calculated by RDKIT.