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	phytotoxic nordammarane triterpenoid helvolic acid
	Molecular Formula	C35H50O8
	IUPAC Name*	2-(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-enoicacid;ethane
	SMILES	CC.CC(=O)OC1CC2(C)C(CCC3C4(C)C=CC(=O)C(C)C4C(OC(C)=O)C(=O)C32C)C1=C(CCC=C(C)C)C(=O)O
	InChI	InChI=1S/C33H44O8.C2H6/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34;1-2/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39);1-2H3/b26-21-;/t18-,22?,24+,25+,27?,28+,31-,32+,33-;/m1./s1
	InChIKey	NFBZAVATAYITJA-OEDOGJQSSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

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:	598.78	ALogp:	6.4
HBD:	1	HBA:	7
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	124.0	Aromatic Rings:	4
Heavy Atoms:	43	QED Weighted:	0.212

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.302	MDCK Permeability:	0.00001880
Pgp-inhibitor:	0.902	Pgp-substrate:	0.736
Human Intestinal Absorption (HIA):	0.533	20% Bioavailability (F20%):	0.793
30% Bioavailability (F30%):	0.726

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.929	Plasma Protein Binding (PPB):	96.80%
Volume Distribution (VD):	0.627	Fu:	5.48%

ADMET: Metabolism

CYP1A2-inhibitor:	0.004	CYP1A2-substrate:	0.077
CYP2C19-inhibitor:	0.016	CYP2C19-substrate:	0.748
CYP2C9-inhibitor:	0.032	CYP2C9-substrate:	0.104
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.043
CYP3A4-inhibitor:	0.339	CYP3A4-substrate:	0.332

ADMET: Excretion

Clearance (CL):

2.167

Half-life (T1/2):

0.162

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.234
Drug-inuced Liver Injury (DILI):	0.421	AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.95	Maximum Recommended Daily Dose:	0.68
Skin Sensitization:	0.034	Carcinogencity:	0.298
Eye Corrosion:	0.004	Eye Irritation:	0.051
Respiratory Toxicity:	0.972

*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		0.973			D0X7XG		0.465
ENC003484		0.882			D0G7KJ		0.289
ENC003780		0.805			D01ZOG		0.267
ENC005154		0.784			D08BDT		0.265
ENC005236		0.784			D0H2MO		0.262
ENC002467		0.768			D0X2LV		0.262
ENC005155		0.730			D09IEE		0.261
ENC003848		0.697			D09WYX		0.258
ENC003846		0.618			D0D2TN		0.250
ENC005153		0.616			D0OL7F		0.247

*Note: the compound similarity was calculated by RDKIT.