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	Helvolic acid methyl ester
	Molecular Formula	C34H46O8
	IUPAC Name*	methyl (2Z)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate
	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](/C4=C(/CCC=C(C)C)\C(=O)OC)OC(=O)C)C)C)OC(=O)C
	InChI	InChI=1S/C34H46O8/c1-18(2)11-10-12-22(31(39)40-9)27-23-13-14-26-32(6)16-15-24(37)19(3)28(32)29(42-21(5)36)30(38)34(26,8)33(23,7)17-25(27)41-20(4)35/h11,15-16,19,23,25-26,28-29H,10,12-14,17H2,1-9H3/b27-22-/t19-,23+,25+,26+,28-,29+,32-,33+,34-/m1/s1
	InChIKey	JHEAWXMXAWIRAB-FTVOIDONSA-N
	Synonyms	Helvolic acid methyl ester; methyl helvolate; CHEBI:141360; methyl (17Z)-6beta,16beta-diacetoxy-4alpha,8,14-trimethyl-3,7-dioxo-5alpha,8alpha,9beta,13alpha,14beta-18-norcholesta-1,17,24-trien-21-oate; methyl (4alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17Z)-6,16-bis(acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-oate
	CAS	NA
	PubChem CID	134692100
	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:	582.7	ALogp:	5.5
HBD:	0	HBA:	8
Rotatable Bonds:	9	Lipinski's rule of five:	Rejected
Polar Surface Area:	113.0	Aromatic Rings:	4
Heavy Atoms:	42	QED Weighted:	0.17

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.835	MDCK Permeability:	0.00004820
Pgp-inhibitor:	1	Pgp-substrate:	0.685
Human Intestinal Absorption (HIA):	0.045	20% Bioavailability (F20%):	0.973
30% Bioavailability (F30%):	0.912

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.778	Plasma Protein Binding (PPB):	92.10%
Volume Distribution (VD):	2.065	Fu:	5.40%

ADMET: Metabolism

CYP1A2-inhibitor:	0.028	CYP1A2-substrate:	0.121
CYP2C19-inhibitor:	0.261	CYP2C19-substrate:	0.667
CYP2C9-inhibitor:	0.178	CYP2C9-substrate:	0.017
CYP2D6-inhibitor:	0.029	CYP2D6-substrate:	0.013
CYP3A4-inhibitor:	0.884	CYP3A4-substrate:	0.77

ADMET: Excretion

Clearance (CL):

7.439

Half-life (T1/2):

0.065

ADMET: Toxicity

hERG Blockers:	0.041	Human Hepatotoxicity (H-HT):	0.605
Drug-inuced Liver Injury (DILI):	0.394	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.947	Maximum Recommended Daily Dose:	0.922
Skin Sensitization:	0.207	Carcinogencity:	0.535
Eye Corrosion:	0.07	Eye Irritation:	0.043
Respiratory Toxicity:	0.979

*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
ENC001480		0.889			D0X7XG		0.416
ENC005487		0.882			D0G7KJ		0.281
ENC003780		0.732			D09IEE		0.261
ENC005236		0.715			D01ZOG		0.259
ENC005154		0.715			D08BDT		0.258
ENC002467		0.700			D0OL7F		0.255
ENC005155		0.661			D0H2MO		0.255
ENC003848		0.635			D0X2LV		0.254
ENC003846		0.618			D09WYX		0.250
ENC005153		0.559			D09SIK		0.247

*Note: the compound similarity was calculated by RDKIT.