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	Sphaeropsidin A
	Molecular Formula	C20H26O5
	IUPAC Name*	(1R,2R,5R,9S,10S)-5-ethenyl-2,9-dihydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-ene-8,15-dione
	SMILES	C[C@@]1(CC[C@]2(C(=C1)C(=O)[C@@]3([C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)C=C
	InChI	InChI=1S/C20H26O5/c1-5-17(4)9-10-19(23)12(11-17)13(21)20(24)14-16(2,3)7-6-8-18(14,19)15(22)25-20/h5,11,14,23-24H,1,6-10H2,2-4H3/t14-,17-,18-,19+,20+/m0/s1
	InChIKey	FEKFUWWVNCCROX-SQWSIXGCSA-N
	Synonyms	SPHAEROPSIDIN A; LL-S491beta; Sphaeropsidin A, (+)-; 9F59Q9OS1I; CHEBI:69494; (4aR,4bR,7R,10S,10aS)-7-Ethenyl-1,2,3,4,4b,5,6,7,10,10a-decahydro-4b,10-dihydroxy-1,1,7-trimethyl-9H-10,4a-(epoxymethano)phenanthrene-9,12-dione; 38991-80-9; 9H-10,4a-(Epoxymethano)phenanthrene-9,12-dione, 7-ethenyl-1,2,3,4,4b,5,6,7,10,10a-decahydro-4b,10-dihydroxy-1,1,7-trimethyl-, (4aR,4bR,7R,10S,10aS)-; Antibiotic LL-S491beta; UNII-9F59Q9OS1I; MLS003373242; CHEMBL1834675; ANTIBIOTIC LL-S491.BETA.; NSC765878; NSC-765878; SMR002047999; Q27137833; (2R,4aR,4bR,8aS,9S)-4a,9-dihydroxy-2,8,8-trimethyl-2-vinyl-4,4a,5,6,7,8,8a,9-octahydro-2H-9,4b-(epoxymethano)phenanthrene-10,12(3H)-dione
	CAS	38991-80-9
	PubChem CID	51361447
	ChEMBL ID	CHEMBL1834675

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Lactones Subclass: Gamma butyrolactones Direct Parent: Gamma butyrolactones	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:	346.4	ALogp:	2.6
HBD:	2	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	83.8	Aromatic Rings:	4
Heavy Atoms:	25	QED Weighted:	0.563

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.919	MDCK Permeability:	0.00002150
Pgp-inhibitor:	0.994	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.034	20% Bioavailability (F20%):	0.064
30% Bioavailability (F30%):	0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.954	Plasma Protein Binding (PPB):	83.78%
Volume Distribution (VD):	1.605	Fu:	14.94%

ADMET: Metabolism

CYP1A2-inhibitor:	0.013	CYP1A2-substrate:	0.954
CYP2C19-inhibitor:	0.22	CYP2C19-substrate:	0.732
CYP2C9-inhibitor:	0.191	CYP2C9-substrate:	0.059
CYP2D6-inhibitor:	0.016	CYP2D6-substrate:	0.083
CYP3A4-inhibitor:	0.823	CYP3A4-substrate:	0.841

ADMET: Excretion

Clearance (CL):

2.882

Half-life (T1/2):

0.162

ADMET: Toxicity

hERG Blockers:	0.023	Human Hepatotoxicity (H-HT):	0.456
Drug-inuced Liver Injury (DILI):	0.04	AMES Toxicity:	0.783
Rat Oral Acute Toxicity:	0.254	Maximum Recommended Daily Dose:	0.666
Skin Sensitization:	0.179	Carcinogencity:	0.631
Eye Corrosion:	0.012	Eye Irritation:	0.217
Respiratory Toxicity:	0.899

*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
ENC001409		0.722			D0G6AB		0.252
ENC002041		0.541			D04GJN		0.250
ENC002830		0.456			D0L2LS		0.245
ENC002906		0.419			D0Z1XD		0.243
ENC002831		0.413			D0EP0C		0.233
ENC002829		0.412			D06AEO		0.232
ENC002832		0.411			D0IX6I		0.232
ENC002833		0.376			D0Q6NZ		0.231
ENC002083		0.368			D0Q4SD		0.228
ENC001070		0.356			D0I2SD		0.227

*Note: the compound similarity was calculated by RDKIT.