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 J
	Molecular Formula	C39H54O7
	IUPAC Name*	[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-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-3-yl] 4-hydroxybenzoate
	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)C5=CC=C(C=C5)O)O)C)O)OC(=O)C)C
	InChI	InChI=1S/C39H54O7/c1-21(2)22(3)10-11-23(4)28-17-18-29-27-16-19-31-37(6,7)34(46-36(44)25-12-14-26(41)15-13-25)30(42)20-38(31,8)32(27)33(43)35(39(28,29)9)45-24(5)40/h12-15,18,21,23,28,30-31,33-35,41-43H,3,10-11,16-17,19-20H2,1-2,4-9H3/t23-,28-,30-,31+,33-,34+,35+,38+,39-/m1/s1
	InChIKey	JYCKOXOSAKTEMU-HHBYHREBSA-N
	Synonyms	Integracide J; CHEMBL4444757
	CAS	NA
	PubChem CID	134692985
	ChEMBL ID	CHEMBL4444757

*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:	634.8	ALogp:	7.5
HBD:	3	HBA:	7
Rotatable Bonds:	10	Lipinski's rule of five:	Rejected
Polar Surface Area:	113.0	Aromatic Rings:	5
Heavy Atoms:	46	QED Weighted:	0.202

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.23	MDCK Permeability:	0.00001420
Pgp-inhibitor:	0.999	Pgp-substrate:	0.322
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.049
30% Bioavailability (F30%):	0.524

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.003	Plasma Protein Binding (PPB):	99.20%
Volume Distribution (VD):	1.821	Fu:	3.35%

ADMET: Metabolism

CYP1A2-inhibitor:	0.08	CYP1A2-substrate:	0.111
CYP2C19-inhibitor:	0.229	CYP2C19-substrate:	0.31
CYP2C9-inhibitor:	0.385	CYP2C9-substrate:	0.934
CYP2D6-inhibitor:	0.861	CYP2D6-substrate:	0.099
CYP3A4-inhibitor:	0.77	CYP3A4-substrate:	0.649

ADMET: Excretion

Clearance (CL):

3.285

Half-life (T1/2):

0.572

ADMET: Toxicity

hERG Blockers:	0.209	Human Hepatotoxicity (H-HT):	0.415
Drug-inuced Liver Injury (DILI):	0.398	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.079	Maximum Recommended Daily Dose:	0.912
Skin Sensitization:	0.331	Carcinogencity:	0.008
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.914

*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		0.783			D0O5WP		0.307
ENC001119		0.721			D02HSB		0.281
ENC003486		0.721			D0C4RB		0.277
ENC003485		0.664			D0X7XG		0.267
ENC002075		0.346			D0H2MO		0.266
ENC005630		0.325			D0Q0PR		0.240
ENC002718		0.296			D06CWH		0.239
ENC003259		0.294			D0N0RU		0.236
ENC001603		0.291			D09WYX		0.233
ENC005968		0.291			D03ZTE		0.226

*Note: the compound similarity was calculated by RDKIT.