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-propionyl-16-O-deacetylhelvolic acid
	Molecular Formula	C34H48O8
	IUPAC Name*	(2Z)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-2,4,5,6,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
	SMILES	CCC(=O)O[C@H]\1C[C@]2([C@H](/C1=C(\CCC=C(C)C)/C(=O)O)CC[C@@H]3[C@@]2(C(=O)[C@H]([C@@H]4[C@@]3(CCC(=O)[C@H]4C)C)OC(=O)C)C)C
	InChI	InChI=1S/C34H48O8/c1-9-26(37)42-24-17-33(7)22(27(24)21(31(39)40)12-10-11-18(2)3)13-14-25-32(6)16-15-23(36)19(4)28(32)29(41-20(5)35)30(38)34(25,33)8/h11,19,22,24-25,28-29H,9-10,12-17H2,1-8H3,(H,39,40)/b27-21-/t19-,22+,24+,25+,28-,29+,32-,33+,34-/m1/s1
	InChIKey	KNJIRJDHNZZHGT-XARGSBJLSA-N
	Synonyms	16-O-propionyl-16-O-deacetylhelvolic acid
	CAS	NA
	PubChem CID	139590098
	ChEMBL ID	NA

*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 esters Direct Parent: Steroid esters	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:	584.7	ALogp:	5.4
HBD:	1	HBA:	8
Rotatable Bonds:	9	Lipinski's rule of five:	Rejected
Polar Surface Area:	124.0	Aromatic Rings:	4
Heavy Atoms:	42	QED Weighted:	0.217

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.299	MDCK Permeability:	0.00002820
Pgp-inhibitor:	0.972	Pgp-substrate:	0.991
Human Intestinal Absorption (HIA):	0.165	20% Bioavailability (F20%):	0.032
30% Bioavailability (F30%):	0.943

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.964	Plasma Protein Binding (PPB):	95.40%
Volume Distribution (VD):	0.362	Fu:	4.79%

ADMET: Metabolism

CYP1A2-inhibitor:	0.006	CYP1A2-substrate:	0.084
CYP2C19-inhibitor:	0.013	CYP2C19-substrate:	0.523
CYP2C9-inhibitor:	0.025	CYP2C9-substrate:	0.071
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.037
CYP3A4-inhibitor:	0.285	CYP3A4-substrate:	0.275

ADMET: Excretion

Clearance (CL):

12.553

Half-life (T1/2):

0.277

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.168
Drug-inuced Liver Injury (DILI):	0.755	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.952	Maximum Recommended Daily Dose:	0.073
Skin Sensitization:	0.061	Carcinogencity:	0.475
Eye Corrosion:	0.973	Eye Irritation:	0.089
Respiratory Toxicity:	0.969

*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
ENC002467		0.905			D0X7XG		0.496
ENC005153		0.756			D09IEE		0.300
ENC001480		0.713			D0X2LV		0.285
ENC005487		0.697			D0H2MO		0.278
ENC003484		0.635			D09NNA		0.278
ENC003780		0.626			D01ZOG		0.274
ENC005155		0.598			D0X4RS		0.265
ENC005154		0.593			D05RXI		0.258
ENC005236		0.593			D08BDT		0.258
ENC001478		0.496			D08TEJ		0.255

*Note: the compound similarity was calculated by RDKIT.