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 B
	Molecular Formula	C32H50O5
	IUPAC Name*	[(2R,3R,5R,10S,11R,12R,13R,17R)-2,3,11-trihydroxy-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-12-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)O)O)C)O)OC(=O)C)C
	InChI	InChI=1S/C32H50O5/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(36)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)37-20(5)33/h14,17,19,22,24-25,27-29,34-36H,3,10-13,15-16H2,1-2,4-9H3/t19-,22-,24-,25+,27-,28+,29+,31+,32-/m1/s1
	InChIKey	VCOKSAAKIDFNQE-PGHPLGCHSA-N
	Synonyms	Integracide B; CHEMBL464128; SCHEMBL4742500; BDBM50250713; [(2R,3R,5R,10S,11R,12R,13R,17R)-2,3,11-trihydroxy-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-12-yl] acetate; [(2R,3R,5R,10S,11R,12R,13R,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-2,3,11-trihydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate; 24-Methylene-30-nor-5alpha-lanostane-8,14-diene-2alpha,3beta,11beta,12alpha-tetrol 12-acetate; Ergosta-8,14,24(28)-triene-2,3,11,12-tetrol, 4,4-dimethyl-, 12-acetate, (2.alpha.,3.beta.,5.alpha.,11.beta.,12.alpha.)-
	CAS	NA
	PubChem CID	503621
	ChEMBL ID	CHEMBL464128

*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: Ergosterols and derivativ	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:	514.7	ALogp:	5.6
HBD:	3	HBA:	5
Rotatable Bonds:	7	Lipinski's rule of five:	Rejected
Polar Surface Area:	87.0	Aromatic Rings:	4
Heavy Atoms:	37	QED Weighted:	0.305

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.053	MDCK Permeability:	0.00001390
Pgp-inhibitor:	0.997	Pgp-substrate:	0.164
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.376
30% Bioavailability (F30%):	0.671

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	Plasma Protein Binding (PPB):	95.39%
Volume Distribution (VD):	1.482	Fu:	3.03%

ADMET: Metabolism

CYP1A2-inhibitor:	0.035	CYP1A2-substrate:	0.097
CYP2C19-inhibitor:	0.029	CYP2C19-substrate:	0.813
CYP2C9-inhibitor:	0.224	CYP2C9-substrate:	0.419
CYP2D6-inhibitor:	0.095	CYP2D6-substrate:	0.09
CYP3A4-inhibitor:	0.602	CYP3A4-substrate:	0.649

ADMET: Excretion

Clearance (CL):

2.779

Half-life (T1/2):

0.375

ADMET: Toxicity

hERG Blockers:	0.293	Human Hepatotoxicity (H-HT):	0.341
Drug-inuced Liver Injury (DILI):	0.253	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.227	Maximum Recommended Daily Dose:	0.921
Skin Sensitization:	0.387	Carcinogencity:	0.007
Eye Corrosion:	0.003	Eye Irritation:	0.015
Respiratory Toxicity:	0.954

*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
ENC003486		1.000			D0X7XG		0.288
ENC003755		0.821			D0H2MO		0.278
ENC003487		0.721			D0OR2L		0.273
ENC003485		0.710			D03ZTE		0.268
ENC002075		0.415			D0G3SH		0.268
ENC005630		0.368			D0Y7LD		0.266
ENC002718		0.353			D0M4WA		0.259
ENC005968		0.348			D08SVH		0.250
ENC001603		0.348			D0E9KA		0.241
ENC002119		0.338			D09WYX		0.240

*Note: the compound similarity was calculated by RDKIT.