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	7-Nor-Ergosterolide
	Molecular Formula	C27H42O3
	IUPAC Name*	(1R,3aR,5aS,7S,9aS,11aR)-7-hydroxy-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one
	SMILES	C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2OC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
	InChI	InChI=1S/C27H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-24-22(12-14-26(20,21)5)27(6)13-11-19(28)15-23(27)25(29)30-24/h16,18-21,23,28H,3,7-15H2,1-2,4-6H3/t18-,19+,20-,21+,23-,26-,27-/m1/s1
	InChIKey	UPMCJHRCQLXGPP-GOZBUJHGSA-N
	Synonyms	7-Nor-Ergosterolide; CHEBI:70332; 7-Norergosterolide; CHEMBL1631979; DTXSID201099280; Q27138673; (1R,3aR,5aS,7S,9aS,11aR)-1-[(1R)-1,5-dimethyl-4-methylene-hexyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one; (1R,3aR,5aS,7S,9aS,11aR)-1-[(1R)-1,5-Dimethyl-4-methylenehexyl]-2,3,3a,5a,6,7,8,9,9a,10,11,11a-dodecahydro-7-hydroxy-9a,11a-dimethylbenz[d]indeno[4,5-b]pyran-5(1H)-one; (1R,3aR,5aS,7S,9aS,11aR)-7-hydroxy-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,3a,5a,6,7,8,9,9a,10,11,11a-dodecahydrobenzo[c]cyclopenta[h]chromen-5(1H)-one; 1175710-03-8
	CAS	1175710-03-8
	PubChem CID	50899854
	ChEMBL ID	CHEMBL1631979

*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: Oxosteroids Direct Parent: Oxosteroids	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:	414.6	ALogp:	6.7
HBD:	1	HBA:	3
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	46.5	Aromatic Rings:	4
Heavy Atoms:	30	QED Weighted:	0.419

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.862	MDCK Permeability:	0.00003250
Pgp-inhibitor:	0.982	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.085
30% Bioavailability (F30%):	0.168

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.083	Plasma Protein Binding (PPB):	91.68%
Volume Distribution (VD):	1.061	Fu:	2.86%

ADMET: Metabolism

CYP1A2-inhibitor:	0.179	CYP1A2-substrate:	0.275
CYP2C19-inhibitor:	0.098	CYP2C19-substrate:	0.859
CYP2C9-inhibitor:	0.271	CYP2C9-substrate:	0.082
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.079
CYP3A4-inhibitor:	0.858	CYP3A4-substrate:	0.636

ADMET: Excretion

Clearance (CL):

7.381

Half-life (T1/2):

0.059

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.034
Drug-inuced Liver Injury (DILI):	0.267	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.111	Maximum Recommended Daily Dose:	0.766
Skin Sensitization:	0.753	Carcinogencity:	0.054
Eye Corrosion:	0.137	Eye Irritation:	0.348
Respiratory Toxicity:	0.963

*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
ENC001603		0.588			D0K5WS		0.391
ENC005968		0.588			D08SVH		0.390
ENC005630		0.537			D0Y7LD		0.387
ENC002075		0.474			D03ZTE		0.383
ENC003557		0.458			D0G3SH		0.383
ENC006033		0.414			D0M4WA		0.378
ENC000125		0.404			D0T2PL		0.355
ENC000961		0.397			D02ZGI		0.355
ENC002206		0.392			D0OR2L		0.353
ENC005270		0.390			D02VPX		0.350

*Note: the compound similarity was calculated by RDKIT.