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	Phomopsterone A
	Molecular Formula	C29H42O6
	IUPAC Name*	methyl (1R,2R,5R,6R,9R,11R,12R,13S)-12-hydroxy-1,5-dimethyl-6-[(1S)-1-[(2S,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-14-oxo-10-oxapentacyclo[11.3.1.02,11.05,9.09,11]heptadec-15-ene-16-carboxylate
	SMILES	C[C@@H]([C@H]1CC[C@@]23[C@@]1(CC[C@H]4[C@@]2(O3)[C@@H]([C@@H]5C[C@]4(C(=CC5=O)C(=O)OC)C)O)C)[C@H]6[C@@H](O6)[C@H](C)C(C)C
	InChI	InChI=1S/C29H42O6/c1-14(2)15(3)22-23(34-22)16(4)18-8-11-28-27(18,6)10-9-21-26(5)13-17(24(31)29(21,28)35-28)20(30)12-19(26)25(32)33-7/h12,14-18,21-24,31H,8-11,13H2,1-7H3/t15-,16+,17-,18-,21-,22+,23+,24-,26+,27-,28-,29-/m1/s1
	InChIKey	GQGRHHQOPCZNAP-QMOBPBEPSA-N
	Synonyms	Phomopsterone A
	CAS	NA
	PubChem CID	139049579
	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: Eicosanoids Direct Parent: Prostaglandins and relate	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:	486.6	ALogp:	4.2
HBD:	1	HBA:	6
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	88.7	Aromatic Rings:	6
Heavy Atoms:	35	QED Weighted:	0.448

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.141	MDCK Permeability:	0.00005560
Pgp-inhibitor:	0.588	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.018
30% Bioavailability (F30%):	0.766

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.516	Plasma Protein Binding (PPB):	83.78%
Volume Distribution (VD):	1.148	Fu:	6.01%

ADMET: Metabolism

CYP1A2-inhibitor:	0.019	CYP1A2-substrate:	0.98
CYP2C19-inhibitor:	0.137	CYP2C19-substrate:	0.946
CYP2C9-inhibitor:	0.176	CYP2C9-substrate:	0.009
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.14
CYP3A4-inhibitor:	0.83	CYP3A4-substrate:	0.918

ADMET: Excretion

Clearance (CL):

11.808

Half-life (T1/2):

0.532

ADMET: Toxicity

hERG Blockers:	0.078	Human Hepatotoxicity (H-HT):	0.263
Drug-inuced Liver Injury (DILI):	0.675	AMES Toxicity:	0.014
Rat Oral Acute Toxicity:	0.777	Maximum Recommended Daily Dose:	0.029
Skin Sensitization:	0.072	Carcinogencity:	0.226
Eye Corrosion:	0.068	Eye Irritation:	0.031
Respiratory Toxicity:	0.979

*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
ENC004615		0.385			D06AEO		0.287
ENC004858		0.336			D0Y2YP		0.279
ENC006032		0.333			D04SFH		0.273
ENC003940		0.331			D0I2SD		0.273
ENC005013		0.321			D0Q4SD		0.270
ENC005015		0.321			D04GJN		0.264
ENC004740		0.321			D0Y7LD		0.262
ENC001640		0.321			D06IIB		0.261
ENC005779		0.321			D0K7HU		0.259
ENC002480		0.316			D0KR5B		0.258

*Note: the compound similarity was calculated by RDKIT.