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	1'-Deoxyfungichromin
	Molecular Formula	C35H58O11
	IUPAC Name*	(17E,19E,21E,23E,25E)-3-hexyl-4,6,8,10,12,14,15,16,27-nonahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
	SMILES	CCCCCCC1C(CC(CC(CC(CC(CC(C(C(/C(=C/C=C/C=C/C=C/C=C/C(C(OC1=O)C)O)/C)O)O)O)O)O)O)O)O
	InChI	InChI=1S/C35H58O11/c1-4-5-6-13-16-29-31(41)21-27(38)19-25(36)18-26(37)20-28(39)22-32(42)34(44)33(43)23(2)15-12-10-8-7-9-11-14-17-30(40)24(3)46-35(29)45/h7-12,14-15,17,24-34,36-44H,4-6,13,16,18-22H2,1-3H3/b8-7+,11-9+,12-10+,17-14+,23-15+
	InChIKey	LEDVHVXEGHZSLR-CENPHLRGSA-N
	Synonyms	1'-deoxyfungichromin
	CAS	NA
	PubChem CID	146682660
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Macrolides and analogues Subclass: No Rank at Level Subclass Direct Parent: Macrolides and analogues	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:	654.8	ALogp:	3.0
HBD:	9	HBA:	11
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	208.0	Aromatic Rings:	1
Heavy Atoms:	46	QED Weighted:	0.155

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.342	MDCK Permeability:	0.00012336
Pgp-inhibitor:	0	Pgp-substrate:	0.17
Human Intestinal Absorption (HIA):	0.959	20% Bioavailability (F20%):	0.999
30% Bioavailability (F30%):	1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.124	Plasma Protein Binding (PPB):	35.53%
Volume Distribution (VD):	0.579	Fu:	4.40%

ADMET: Metabolism

CYP1A2-inhibitor:	0.235	CYP1A2-substrate:	0.032
CYP2C19-inhibitor:	0.032	CYP2C19-substrate:	0.576
CYP2C9-inhibitor:	0.001	CYP2C9-substrate:	0.996
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.891
CYP3A4-inhibitor:	0.021	CYP3A4-substrate:	0.13

ADMET: Excretion

Clearance (CL):

1.22

Half-life (T1/2):

0.187

ADMET: Toxicity

hERG Blockers:	0.376	Human Hepatotoxicity (H-HT):	0.781
Drug-inuced Liver Injury (DILI):	0.016	AMES Toxicity:	0.024
Rat Oral Acute Toxicity:	0.113	Maximum Recommended Daily Dose:	0.912
Skin Sensitization:	0.729	Carcinogencity:	0.03
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.515

*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
ENC003810		0.839			D08XAC		0.348
ENC001551		0.348			D02DWM		0.348
ENC003186		0.277			D0I6IP		0.341
ENC006036		0.277			D02FEM		0.314
ENC004722		0.253			D03LJR		0.223
ENC005833		0.246			D0AR3J		0.222
ENC003822		0.245			D0L6QI		0.216
ENC005831		0.240			D0I9HF		0.215
ENC003127		0.234			D0K3QS		0.215
ENC002066		0.232			D08NLN		0.215

*Note: the compound similarity was calculated by RDKIT.