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	Paspalitrem A
	Molecular Formula	C32H39NO4
	IUPAC Name*	(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-11-(3-methylbut-2-enyl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
	SMILES	CC(=CCC1=CC2=C(C=C1)NC3=C2C[C@H]4[C@]3([C@]5(CC[C@]67C(=CC(=O)[C@H](O6)C(O7)(C)C)[C@@]5(CC4)O)C)C)C
	InChI	InChI=1S/C32H39NO4/c1-18(2)7-8-19-9-10-23-21(15-19)22-16-20-11-12-31(35)25-17-24(34)27-28(3,4)37-32(25,36-27)14-13-29(31,5)30(20,6)26(22)33-23/h7,9-10,15,17,20,27,33,35H,8,11-14,16H2,1-6H3/t20-,27-,29+,30+,31+,32-/m0/s1
	InChIKey	WCISYVSWAOUFIY-TZHHUJIHSA-N
	Synonyms	Paspalitrem A; Y875DQ8L6K; CHEMBL4555220; (3R,5BS,7AS,13BS,13CR,15AS)-5B-HYDROXY-2,2,13B,13C-TETRAMETHYL-10-(3-METHYLBUT-2-EN-1-YL)-2,3,5B,6,7,7A,8,13,13B,13C,14,15-DODECAHYDRO-4H-3,15A-EPOXYOXEPINO(2'',3'':5',6')BENZO(1',2':6,7)INDENO(1,2-B)INDOL-4-ONE; 4H-3,15A-EPOXY-1-BENZOXEPINO(6',7':6,7)INDENO(1,2-B)INDOL-4-ONE, 2,3,5B,6,7,7A,8,13,13B,13C,14,15-DODECAHYDRO-5B-HYDROXY-2,2,13B,13C-TETRAMETHYL-10-(3-METHYL-2-BUTEN-1-YL)-, (3R,5BS,7AS,13BS,13CR,15AS)-
	CAS	63722-90-7
	PubChem CID	10028978
	ChEMBL ID	CHEMBL4555220

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Naphthopyrans Subclass: No Rank at Level Subclass Direct Parent: Naphthopyrans	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:	501.7	ALogp:	5.1
HBD:	2	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	71.6	Aromatic Rings:	7
Heavy Atoms:	37	QED Weighted:	0.5

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.782	MDCK Permeability:	0.00002010
Pgp-inhibitor:	0.973	Pgp-substrate:	0.067
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.146

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.969	Plasma Protein Binding (PPB):	95.25%
Volume Distribution (VD):	2.606	Fu:	3.93%

ADMET: Metabolism

CYP1A2-inhibitor:	0.106	CYP1A2-substrate:	0.982
CYP2C19-inhibitor:	0.767	CYP2C19-substrate:	0.815
CYP2C9-inhibitor:	0.536	CYP2C9-substrate:	0.051
CYP2D6-inhibitor:	0.485	CYP2D6-substrate:	0.149
CYP3A4-inhibitor:	0.912	CYP3A4-substrate:	0.936

ADMET: Excretion

Clearance (CL):

12.623

Half-life (T1/2):

0.045

ADMET: Toxicity

hERG Blockers:	0.609	Human Hepatotoxicity (H-HT):	0.732
Drug-inuced Liver Injury (DILI):	0.213	AMES Toxicity:	0.125
Rat Oral Acute Toxicity:	0.95	Maximum Recommended Daily Dose:	0.964
Skin Sensitization:	0.771	Carcinogencity:	0.968
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.986

*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
ENC001923		0.807			D0Q0PR		0.240
ENC002359		0.597			D0W6DG		0.238
ENC003875		0.589			D06IIB		0.230
ENC002168		0.507			D04GJN		0.230
ENC003876		0.451			D06YFA		0.227
ENC001492		0.449			D02JNM		0.225
ENC000836		0.444			D0V4WD		0.223
ENC002013		0.438			D06FPQ		0.222
ENC001931		0.406			D0U3SY		0.219
ENC003874		0.393			D0N0RU		0.218

*Note: the compound similarity was calculated by RDKIT.