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	4′-Hydroxycytochalasin J3
	Molecular Formula	C28H35NO4
	IUPAC Name*	2-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,7,13-trimethyl-12-methylidene-18-oxa-16-azapentacyclo[8.7.1.11,4.014,18.09,19]nonadec-5-en-17-one
	SMILES	C=C1C(C)C2C(Cc3ccc(O)cc3)NC(=O)C23C(O)CC2C(C)=CC(C)CC4OC1C3C42
	InChI	InChI=1S/C28H35NO4/c1-13-9-14(2)19-12-22(31)28-24(15(3)16(4)26-25(28)23(19)21(10-13)33-26)20(29-27(28)32)11-17-5-7-18(30)8-6-17/h5-9,13,15,19-26,30-31H,4,10-12H2,1-3H3,(H,29,32)/t13-,15-,19+,20+,21-,22-,23-,24+,25+,26-,28-/m1/s1
	InChIKey	PUYHZTVFLBKAGB-HCCCHLSPSA-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: Organoheterocyclic compou Class: Azaspirodecane derivative Subclass: No Rank at Level Subclass Direct Parent: Azaspirodecane derivative	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:	449.59	ALogp:	3.6
HBD:	3	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	78.8	Aromatic Rings:	6
Heavy Atoms:	33	QED Weighted:	0.588

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.897	MDCK Permeability:	0.00003310
Pgp-inhibitor:	0	Pgp-substrate:	0.026
Human Intestinal Absorption (HIA):	0.049	20% Bioavailability (F20%):	0.035
30% Bioavailability (F30%):	0.028

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.09	Plasma Protein Binding (PPB):	94.70%
Volume Distribution (VD):	1.733	Fu:	6.28%

ADMET: Metabolism

CYP1A2-inhibitor:	0.028	CYP1A2-substrate:	0.508
CYP2C19-inhibitor:	0.48	CYP2C19-substrate:	0.749
CYP2C9-inhibitor:	0.191	CYP2C9-substrate:	0.352
CYP2D6-inhibitor:	0.045	CYP2D6-substrate:	0.852
CYP3A4-inhibitor:	0.88	CYP3A4-substrate:	0.657

ADMET: Excretion

Clearance (CL):

14.577

Half-life (T1/2):

0.024

ADMET: Toxicity

hERG Blockers:	0.108	Human Hepatotoxicity (H-HT):	0.633
Drug-inuced Liver Injury (DILI):	0.043	AMES Toxicity:	0.035
Rat Oral Acute Toxicity:	0.905	Maximum Recommended Daily Dose:	0.898
Skin Sensitization:	0.03	Carcinogencity:	0.042
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.955

*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
ENC003956		0.802			D0S2BV		0.264
ENC006060		0.652			D06XZW		0.228
ENC003936		0.643			D0B3QM		0.217
ENC005127		0.611			D06ALD		0.216
ENC004119		0.525			D01TNW		0.214
ENC005128		0.508			D04UTT		0.214
ENC003937		0.476			D0H0SJ		0.214
ENC004371		0.472			D06WTZ		0.211
ENC005759		0.447			D0VA0I		0.211
ENC004372		0.444			D01CRB		0.210

*Note: the compound similarity was calculated by RDKIT.