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	(1R,3S,4R,7R,8R,10S,11R,14R)-5,12-bis[(E)-1-hydroxyhex-4-enyl]-3,7,10,14-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradeca-5,12-diene-1,6,8,13-tetrol
	Molecular Formula	C28H40O8
	IUPAC Name*	(1R,3S,4R,7R,8R,10S,11R,14R)-5,12-bis[(E)-1-hydroxyhex-4-enyl]-3,7,10,14-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradeca-5,12-diene-1,6,8,13-tetrol
	SMILES	C/C=C/CCC(O)C1=C([C@@]2([C@]3(O[C@]4([C@@H]2C(=C([C@@]5([C@]4(O[C@]3([C@H]15)C)O)C)O)C(O)CC/C=C/C)C)O)C)O
	InChI	InChI=1S/C28H40O8/c1-7-9-11-13-15(29)17-19-23(3)22(32)18(16(30)14-12-10-8-2)20-24(4,21(17)31)28(34)25(19,5)35-27(23,33)26(20,6)36-28/h7-10,15-16,19-20,29-34H,11-14H2,1-6H3/b9-7+,10-8+/t15?,16?,19-,20-,23-,24-,25+,26+,27-,28-/m1/s1
	InChIKey	MWPHVHVJTFWJNQ-MIYXZYPXSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	101775643
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty alcohols Direct Parent: Fatty alcohols	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:	504.6	ALogp:	1.5
HBD:	6	HBA:	8
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	140.0	Aromatic Rings:	5
Heavy Atoms:	36	QED Weighted:	0.272

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.522	MDCK Permeability:	0.00003940
Pgp-inhibitor:	0.003	Pgp-substrate:	0.945
Human Intestinal Absorption (HIA):	0.947	20% Bioavailability (F20%):	0.918
30% Bioavailability (F30%):	0.868

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.819	Plasma Protein Binding (PPB):	89.08%
Volume Distribution (VD):	0.712	Fu:	7.69%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003	CYP1A2-substrate:	0.955
CYP2C19-inhibitor:	0.014	CYP2C19-substrate:	0.825
CYP2C9-inhibitor:	0.004	CYP2C9-substrate:	0.008
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.048
CYP3A4-inhibitor:	0.258	CYP3A4-substrate:	0.861

ADMET: Excretion

Clearance (CL):

6.299

Half-life (T1/2):

0.117

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.373
Drug-inuced Liver Injury (DILI):	0.407	AMES Toxicity:	0.055
Rat Oral Acute Toxicity:	0.943	Maximum Recommended Daily Dose:	0.254
Skin Sensitization:	0.044	Carcinogencity:	0.943
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.988

*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
ENC003762		0.488			D0H2MO		0.165
ENC002133		0.399			D04VEJ		0.159
ENC005695		0.398			D0WY9N		0.150
ENC004472		0.391			D0N3NO		0.149
ENC002144		0.331			D08SVH		0.148
ENC004086		0.326			D0E9KA		0.148
ENC003709		0.301			D02ZGI		0.148
ENC005987		0.289			D02GAC		0.146
ENC004085		0.273			D06FEA		0.146
ENC003579		0.257			D03VFL		0.145

*Note: the compound similarity was calculated by RDKIT.