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	Integracide H
	Molecular Formula	C36H54O7
	IUPAC Name*	[(2R,3R,5R,10S,11R,12R,13R,17R)-3,12-diacetyloxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate
	SMILES	C[C@H](CCC(=C)C(C)C)[C@H]1CC=C2[C@@]1([C@H]([C@@H](C3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)OC(=O)C)OC(=O)C)C)O)OC(=O)C)C
	InChI	InChI=1S/C36H54O7/c1-19(2)20(3)12-13-21(4)26-15-16-27-25-14-17-29-34(8,9)32(42-23(6)38)28(41-22(5)37)18-35(29,10)30(25)31(40)33(36(26,27)11)43-24(7)39/h16,19,21,26,28-29,31-33,40H,3,12-15,17-18H2,1-2,4-11H3/t21-,26-,28-,29+,31-,32+,33+,35+,36-/m1/s1
	InChIKey	OSBLHZRBOYLWMH-CVJBMISOSA-N
	Synonyms	Integracide H; CHEMBL4438680
	CAS	NA
	PubChem CID	134692982
	ChEMBL ID	CHEMBL4438680

*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: Ergostane steroids Direct Parent: Ergostane steroids	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:	598.8	ALogp:	6.8
HBD:	1	HBA:	7
Rotatable Bonds:	11	Lipinski's rule of five:	Rejected
Polar Surface Area:	99.1	Aromatic Rings:	4
Heavy Atoms:	43	QED Weighted:	0.186

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.058	MDCK Permeability:	0.00001850
Pgp-inhibitor:	1	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.064
30% Bioavailability (F30%):	0.878

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	Plasma Protein Binding (PPB):	92.17%
Volume Distribution (VD):	1.905	Fu:	3.63%

ADMET: Metabolism

CYP1A2-inhibitor:	0.028	CYP1A2-substrate:	0.044
CYP2C19-inhibitor:	0.051	CYP2C19-substrate:	0.673
CYP2C9-inhibitor:	0.234	CYP2C9-substrate:	0.197
CYP2D6-inhibitor:	0.835	CYP2D6-substrate:	0.082
CYP3A4-inhibitor:	0.664	CYP3A4-substrate:	0.725

ADMET: Excretion

Clearance (CL):

2.616

Half-life (T1/2):

0.42

ADMET: Toxicity

hERG Blockers:	0.077	Human Hepatotoxicity (H-HT):	0.787
Drug-inuced Liver Injury (DILI):	0.849	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.055	Maximum Recommended Daily Dose:	0.856
Skin Sensitization:	0.733	Carcinogencity:	0.013
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.807

*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
ENC003755		0.833			D0H2MO		0.282
ENC003486		0.710			D0X7XG		0.275
ENC001119		0.710			D0L2UN		0.248
ENC003487		0.664			D08BDT		0.247
ENC002075		0.370			D0G7KJ		0.240
ENC005397		0.340			D0Y7LD		0.239
ENC005630		0.338			D0O5WP		0.237
ENC005487		0.337			D02HSB		0.237
ENC002467		0.335			D01ZOG		0.234
ENC003484		0.329			D0C4RB		0.234

*Note: the compound similarity was calculated by RDKIT.