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	S 39163/F-1
	Molecular Formula	C38H60O9
	IUPAC Name*	6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one
	SMILES	CCC(C)CC(C)C=C(C)C=CCC(C)C(O)C(C)C=C(C)C=CC(O)C(C)(C)c1cc(O)c(C2OC(CO)CC(O)C2O)c(=O)o1
	InChI	InChI=1S/C38H60O9/c1-10-22(2)16-25(5)17-23(3)12-11-13-26(6)34(43)27(7)18-24(4)14-15-31(42)38(8,9)32-20-29(40)33(37(45)47-32)36-35(44)30(41)19-28(21-39)46-36/h11-12,14-15,17-18,20,22,25-28,30-31,34-36,39-44H,10,13,16,19,21H2,1-9H3/b12-11+,15-14+,23-17+,24-18+/t22?,25?,26?,27?,28-,30-,31?,34?,35+,36-/m1/s1
	InChIKey	WAZIGTZFSDENTL-HWHANDHNSA-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: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesterterpenoids Direct Parent: Sesterterpenoids	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:	660.89	ALogp:	5.6
HBD:	6	HBA:	9
Rotatable Bonds:	16	Lipinski's rule of five:	Rejected
Polar Surface Area:	160.8	Aromatic Rings:	2
Heavy Atoms:	47	QED Weighted:	0.121

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.226	MDCK Permeability:	0.00000865
Pgp-inhibitor:	0.008	Pgp-substrate:	0.977
Human Intestinal Absorption (HIA):	0.894	20% Bioavailability (F20%):	0.017
30% Bioavailability (F30%):	0.948

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.181	Plasma Protein Binding (PPB):	96.24%
Volume Distribution (VD):	1.808	Fu:	3.15%

ADMET: Metabolism

CYP1A2-inhibitor:	0.005	CYP1A2-substrate:	0.13
CYP2C19-inhibitor:	0.007	CYP2C19-substrate:	0.906
CYP2C9-inhibitor:	0.017	CYP2C9-substrate:	0.856
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.492
CYP3A4-inhibitor:	0.341	CYP3A4-substrate:	0.759

ADMET: Excretion

Clearance (CL):

8.352

Half-life (T1/2):

0.179

ADMET: Toxicity

hERG Blockers:	0.575	Human Hepatotoxicity (H-HT):	0.876
Drug-inuced Liver Injury (DILI):	0.013	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.286	Maximum Recommended Daily Dose:	0.975
Skin Sensitization:	0.938	Carcinogencity:	0.048
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.943

*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
ENC002883		0.384			D0N3NO		0.199
ENC002839		0.384			D09CZA		0.195
ENC004780		0.384			D03SVX		0.187
ENC004855		0.302			D02RQU		0.184
ENC002816		0.285			D04RGA		0.182
ENC002660		0.284			D0B1IP		0.182
ENC004938		0.284			D0T5XN		0.178
ENC005725		0.282			D0L7AS		0.178
ENC004261		0.271			D0G5CF		0.176
ENC003820		0.268			D03KIA		0.176

*Note: the compound similarity was calculated by RDKIT.