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	Pyripyropene A
	Molecular Formula	C31H37NO10
	IUPAC Name*	[(1S,2S,5S,6R,7R,9S,10S,18R)-5,9-diacetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate
	SMILES	CC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C)C)OC(=O)C)C
	InChI	InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1
	InChIKey	PMMQOFWSZRQWEV-RVTXXDJVSA-N
	Synonyms	Pyripyropene A; 147444-03-9; (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diyl diacetate; [(1S,2S,5S,6R,7R,9S,10S,18R)-5,9-diacetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate; (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-(Acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,2,3,4,4a,5,6,6a,11,12,12a,12b-dodecahydrobenzo[f]pyrano[4,3-b]chromene-3,6-diyl diacetate; (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-3,6-diyl diacetate; SCHEMBL106356; MEGxm0_000331; CHEMBL4518651; ACon0_000398; ACon1_001711; CHEBI:64695; DTXSID601017602; FO 1289A; ZINC3945398; NCGC00180218-01; NCGC00180218-02!; HY-117832; CS-0068214; Q27133384; 2H,11H-Naphtho(2,1-b)pyrano(3,4-e)pyran-11-one, 1,3,4,4a,5,6a,12,12a,12b-decahydro-4-((acetyloxy)methyl)-3,6-bis(acetyloxy)-12-hydroxy-9-(3-pyridinyl)-4,6a,12b-trimethyl-; 7T8
	CAS	147444-03-9
	PubChem CID	11828024
	ChEMBL ID	CHEMBL4518651

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Steroids and steroid deri Subclass: Hydroxysteroids Direct Parent: 1-hydroxysteroids	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:	583.6	ALogp:	2.5
HBD:	1	HBA:	11
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	148.0	Aromatic Rings:	5
Heavy Atoms:	42	QED Weighted:	0.393

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.911	MDCK Permeability:	0.00006570
Pgp-inhibitor:	0.996	Pgp-substrate:	0.058
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.062
30% Bioavailability (F30%):	0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.779	Plasma Protein Binding (PPB):	42.97%
Volume Distribution (VD):	1.21	Fu:	31.20%

ADMET: Metabolism

CYP1A2-inhibitor:	0.034	CYP1A2-substrate:	0.068
CYP2C19-inhibitor:	0.03	CYP2C19-substrate:	0.175
CYP2C9-inhibitor:	0.041	CYP2C9-substrate:	0.055
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.082
CYP3A4-inhibitor:	0.671	CYP3A4-substrate:	0.418

ADMET: Excretion

Clearance (CL):

1.898

Half-life (T1/2):

0.187

ADMET: Toxicity

hERG Blockers:	0.355	Human Hepatotoxicity (H-HT):	0.932
Drug-inuced Liver Injury (DILI):	0.897	AMES Toxicity:	0.012
Rat Oral Acute Toxicity:	0.129	Maximum Recommended Daily Dose:	0.437
Skin Sensitization:	0.277	Carcinogencity:	0.061
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.754

*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
ENC002044		0.627			D06CNP		0.286
ENC005020		0.500			D0G7KJ		0.284
ENC002192		0.458			D08BDT		0.284
ENC003422		0.392			D09SIK		0.276
ENC002080		0.377			D0OL7F		0.276
ENC002410		0.377			D09WYX		0.269
ENC002118		0.365			D01ZOG		0.262
ENC003423		0.365			D03ZZK		0.259
ENC002411		0.356			D0X7XG		0.259
ENC003611		0.356			D0C4RB		0.254

*Note: the compound similarity was calculated by RDKIT.