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 E
	Molecular Formula	C32H50O7
	IUPAC Name*	(5R,6R,7R)-14-ethyl-7-hydroxy-5-[(2R,6S,7R,8S)-7-hydroxy-4,6,8-trimethyl-9-oxoundec-4-en-2-yl]-6,10,12-trimethyl-4,15-dioxabicyclo[10.2.1]pentadeca-1(14),9-diene-3,13-dione
	SMILES	CCC1=C2CC(=O)O[C@@H]([C@@H]([C@@H](CC=C(CC(C1=O)(O2)C)C)O)C)[C@H](C)CC(=C[C@H](C)[C@H]([C@H](C)C(=O)CC)O)C
	InChI	InChI=1S/C32H50O7/c1-10-24-27-16-28(35)38-30(21(6)15-19(4)14-20(5)29(36)22(7)25(33)11-2)23(8)26(34)13-12-18(3)17-32(9,39-27)31(24)37/h12,14,20-23,26,29-30,34,36H,10-11,13,15-17H2,1-9H3/t20-,21+,22+,23+,26+,29+,30+,32?/m0/s1
	InChIKey	VGSMDJWAWJALKD-GFCNXCJQSA-N
	Synonyms	Actinoallolide E
	CAS	NA
	PubChem CID	156580365
	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:	9	Lipinski's rule of five:	Rejected
Polar Surface Area:	110.0	Aromatic Rings:	2
Heavy Atoms:	39	QED Weighted:	0.278

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.687	MDCK Permeability:	0.00002550
Pgp-inhibitor:	0.999	Pgp-substrate:	0.954
Human Intestinal Absorption (HIA):	0.178	20% Bioavailability (F20%):	0.018
30% Bioavailability (F30%):	0.474

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.036	Plasma Protein Binding (PPB):	93.39%
Volume Distribution (VD):	1.93	Fu:	3.95%

ADMET: Metabolism

CYP1A2-inhibitor:	0.023	CYP1A2-substrate:	0.172
CYP2C19-inhibitor:	0.051	CYP2C19-substrate:	0.903
CYP2C9-inhibitor:	0.089	CYP2C9-substrate:	0.096
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.036
CYP3A4-inhibitor:	0.863	CYP3A4-substrate:	0.724

ADMET: Excretion

Clearance (CL):

9.843

Half-life (T1/2):

0.34

ADMET: Toxicity

hERG Blockers:	0.063	Human Hepatotoxicity (H-HT):	0.983
Drug-inuced Liver Injury (DILI):	0.907	AMES Toxicity:	0.013
Rat Oral Acute Toxicity:	0.862	Maximum Recommended Daily Dose:	0.323
Skin Sensitization:	0.049	Carcinogencity:	0.101
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.274

*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
ENC004260		0.746			D06LNW		0.209
ENC004259		0.609			D0Z4UN		0.209
ENC004257		0.541			D05AFC		0.206
ENC004261		0.434			D05CHI		0.202
ENC002888		0.290			D0WY9N		0.201
ENC002887		0.290			D0W2EK		0.201
ENC003155		0.279			D0H2MO		0.200
ENC000943		0.267			D0Y7LD		0.200
ENC002889		0.264			D0X1WJ		0.199
ENC003489		0.263			D0L6QI		0.198

*Note: the compound similarity was calculated by RDKIT.