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	Actinoallolide C
	Molecular Formula	C32H50O7
	IUPAC Name*	(5R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]trideca-1(12),7-diene-3,11-dione
	SMILES	CCC1=C2CC(=O)O[C@H](CC=C(CC(C1=O)(O2)C)C)[C@H](C)[C@@H]([C@H](C)CC(=C[C@H](C)[C@H]([C@H](C)C(=O)CC)O)C)O
	InChI	InChI=1S/C32H50O7/c1-10-24-27-16-28(34)38-26(13-12-18(3)17-32(9,39-27)31(24)37)23(8)30(36)21(6)15-19(4)14-20(5)29(35)22(7)25(33)11-2/h12,14,20-23,26,29-30,35-36H,10-11,13,15-17H2,1-9H3/t20-,21+,22+,23-,26+,29+,30+,32?/m0/s1
	InChIKey	JJBKBNZVPPRXII-KJKTYCSFSA-N
	Synonyms	Actinoallolide C
	CAS	NA
	PubChem CID	156580496
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Terpene lactones Direct Parent: Diterpene 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:	546.7	ALogp:	5.3
HBD:	2	HBA:	7
Rotatable Bonds:	11	Lipinski's rule of five:	Rejected
Polar Surface Area:	110.0	Aromatic Rings:	2
Heavy Atoms:	39	QED Weighted:	0.249

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.763	MDCK Permeability:	0.00001380
Pgp-inhibitor:	0.996	Pgp-substrate:	0.944
Human Intestinal Absorption (HIA):	0.126	20% Bioavailability (F20%):	0.334
30% Bioavailability (F30%):	0.875

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.018	Plasma Protein Binding (PPB):	88.25%
Volume Distribution (VD):	1.304	Fu:	5.02%

ADMET: Metabolism

CYP1A2-inhibitor:	0.036	CYP1A2-substrate:	0.077
CYP2C19-inhibitor:	0.037	CYP2C19-substrate:	0.702
CYP2C9-inhibitor:	0.042	CYP2C9-substrate:	0.053
CYP2D6-inhibitor:	0.011	CYP2D6-substrate:	0.035
CYP3A4-inhibitor:	0.835	CYP3A4-substrate:	0.636

ADMET: Excretion

Clearance (CL):

7.84

Half-life (T1/2):

0.409

ADMET: Toxicity

hERG Blockers:	0.005	Human Hepatotoxicity (H-HT):	0.973
Drug-inuced Liver Injury (DILI):	0.934	AMES Toxicity:	0.016
Rat Oral Acute Toxicity:	0.634	Maximum Recommended Daily Dose:	0.019
Skin Sensitization:	0.104	Carcinogencity:	0.141
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.089

*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
ENC004259		0.823			D0WY9N		0.201
ENC004255		0.746			D06LNW		0.199
ENC004257		0.719			D03KIA		0.193
ENC004261		0.588			D0L5FY		0.184
ENC003822		0.276			D03SVX		0.183
ENC002777		0.270			D0H2MO		0.179
ENC003821		0.269			D0X1WJ		0.177
ENC002889		0.264			D05AFC		0.176
ENC003155		0.263			D00FSV		0.176
ENC005126		0.260			D05CHI		0.175

*Note: the compound similarity was calculated by RDKIT.