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	multiplolide A
	Molecular Formula	C10H14O5
	IUPAC Name*	(1S,4R,6R,7S,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one
	SMILES	C[C@@H]1C[C@H]([C@H](/C=C/[C@H]2[C@H](O2)C(=O)O1)O)O
	InChI	InChI=1S/C10H14O5/c1-5-4-7(12)6(11)2-3-8-9(15-8)10(13)14-5/h2-3,5-9,11-12H,4H2,1H3/b3-2+/t5-,6+,7-,8+,9+/m1/s1
	InChIKey	GSXXKILAEILYRX-JRSSMJHLSA-N
	Synonyms	multiplolide A; CHEBI:66411; (1S,4R,6R,7S,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one; (1S,2E,4S,5R,7R,10S)-4,5-dihydroxy-7-methyl-8,11-dioxabicyclo[8.1.0]undec-2-en-9-one; CHEMBL466333; DTXSID701125030; 356043-22-6; Q27134968; D-glycero-D-manno-Dec-4-enonic acid, 2,3-anhydro-4,5,8,10-tetradeoxy-, theta;-lactone, (4E)-
	CAS	356043-22-6
	PubChem CID	24879663
	ChEMBL ID	CHEMBL466333

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Lactones Subclass: No Rank at Level Subclass Direct Parent: Lactones	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:	214.21	ALogp:	-0.4
HBD:	2	HBA:	5
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	79.3	Aromatic Rings:	2
Heavy Atoms:	15	QED Weighted:	0.332

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.161	MDCK Permeability:	0.00008700
Pgp-inhibitor:	0.003	Pgp-substrate:	0.022
Human Intestinal Absorption (HIA):	0.494	20% Bioavailability (F20%):	0.064
30% Bioavailability (F30%):	0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.833	Plasma Protein Binding (PPB):	68.65%
Volume Distribution (VD):	1.139	Fu:	32.96%

ADMET: Metabolism

CYP1A2-inhibitor:	0.036	CYP1A2-substrate:	0.072
CYP2C19-inhibitor:	0.032	CYP2C19-substrate:	0.475
CYP2C9-inhibitor:	0.006	CYP2C9-substrate:	0.232
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.303
CYP3A4-inhibitor:	0.012	CYP3A4-substrate:	0.147

ADMET: Excretion

Clearance (CL):

2.659

Half-life (T1/2):

0.603

ADMET: Toxicity

hERG Blockers:	0.025	Human Hepatotoxicity (H-HT):	0.377
Drug-inuced Liver Injury (DILI):	0.899	AMES Toxicity:	0.236
Rat Oral Acute Toxicity:	0.372	Maximum Recommended Daily Dose:	0.92
Skin Sensitization:	0.234	Carcinogencity:	0.246
Eye Corrosion:	0.047	Eye Irritation:	0.122
Respiratory Toxicity:	0.398

*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
ENC002503		0.636			D03KXY		0.229
ENC002498		0.636			D0Z4EI		0.228
ENC002454		0.491			D0CL9S		0.225
ENC001433		0.386			D0WE3O		0.217
ENC001867		0.362			D0X5XU		0.214
ENC003403		0.362			D0R2KF		0.211
ENC003402		0.362			D07XSN		0.208
ENC002040		0.351			D0Y7DP		0.208
ENC003241		0.349			D0TS1Z		0.208
ENC005864		0.349			D09PZO		0.208

*Note: the compound similarity was calculated by RDKIT.