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	Penijanthine A
	Molecular Formula	C27H33NO3
	IUPAC Name*	(1S,2R,5S,7R,8R,11S,14R)-1,2-dimethyl-7-prop-1-en-2-yl-6-oxa-22-azahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-9,15(23),16,18,20-pentaene-8,11-diol
	SMILES	CC(=C)[C@@H]1[C@@H](C=C2[C@@H](O1)CC[C@]3([C@]2(CC[C@@H]4[C@@]3(CC5=C4C6=CC=CC=C6N5)C)O)C)O
	InChI	InChI=1S/C27H33NO3/c1-15(2)24-21(29)13-18-22(31-24)10-11-26(4)25(3)14-20-23(17(25)9-12-27(18,26)30)16-7-5-6-8-19(16)28-20/h5-8,13,17,21-22,24,28-30H,1,9-12,14H2,2-4H3/t17-,21+,22-,24+,25-,26+,27+/m0/s1
	InChIKey	WHBHNFDFPCYJCA-PKKYMZQFSA-N
	Synonyms	Penijanthine A
	CAS	NA
	PubChem CID	139585528
	ChEMBL ID	NA

*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:	419.6	ALogp:	3.7
HBD:	3	HBA:	3
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	65.5	Aromatic Rings:	6
Heavy Atoms:	31	QED Weighted:	0.558

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.24	MDCK Permeability:	0.00001500
Pgp-inhibitor:	0.112	Pgp-substrate:	0.842
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.421
30% Bioavailability (F30%):	0.032

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.557	Plasma Protein Binding (PPB):	91.26%
Volume Distribution (VD):	2.045	Fu:	5.31%

ADMET: Metabolism

CYP1A2-inhibitor:	0.143	CYP1A2-substrate:	0.865
CYP2C19-inhibitor:	0.57	CYP2C19-substrate:	0.806
CYP2C9-inhibitor:	0.501	CYP2C9-substrate:	0.189
CYP2D6-inhibitor:	0.304	CYP2D6-substrate:	0.382
CYP3A4-inhibitor:	0.835	CYP3A4-substrate:	0.874

ADMET: Excretion

Clearance (CL):

5.872

Half-life (T1/2):

0.065

ADMET: Toxicity

hERG Blockers:	0.313	Human Hepatotoxicity (H-HT):	0.628
Drug-inuced Liver Injury (DILI):	0.044	AMES Toxicity:	0.026
Rat Oral Acute Toxicity:	0.976	Maximum Recommended Daily Dose:	0.965
Skin Sensitization:	0.091	Carcinogencity:	0.901
Eye Corrosion:	0.003	Eye Irritation:	0.013
Respiratory Toxicity:	0.985

*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
ENC000836		0.479			D0H4JM		0.286
ENC003329		0.464			D01JGV		0.276
ENC003330		0.460			D0U7GP		0.276
ENC001492		0.460			D0K0KH		0.254
ENC001486		0.457			D06AEO		0.254
ENC003834		0.439			D04GJN		0.250
ENC005989		0.438			D0P0HT		0.242
ENC003172		0.438			D08QKJ		0.240
ENC003453		0.421			D06CWH		0.240
ENC002951		0.398			D0I2SD		0.240

*Note: the compound similarity was calculated by RDKIT.