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	6-Hydroxylpaspalinine
	Molecular Formula	C27H31NO4
	IUPAC Name*	(1R,2R,4S,5S,16S,19R,23R)-2-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
	SMILES	C[C@]12C[C@H]([C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@H]1CC[C@@H]5[C@@]2(C6=C(C5)C7=CC=CC=C7N6)C)O
	InChI	InChI=1S/C27H31NO4/c1-24(2)23-20(29)12-18-17-10-9-14-11-16-15-7-5-6-8-19(15)28-22(16)26(14,4)25(17,3)13-21(30)27(18,31-23)32-24/h5-8,12,14,17,21,23,28,30H,9-11,13H2,1-4H3/t14-,17-,21+,23-,25-,26+,27+/m0/s1
	InChIKey	SMUWWVMLCRYVKW-GOJHYGRYSA-N
	Synonyms	6-hydroxylpaspalinine
	CAS	NA
	PubChem CID	139590473
	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:	433.5	ALogp:	3.6
HBD:	2	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	71.6	Aromatic Rings:	7
Heavy Atoms:	32	QED Weighted:	0.628

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.233	MDCK Permeability:	0.00002280
Pgp-inhibitor:	0.998	Pgp-substrate:	0.502
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.022
30% Bioavailability (F30%):	0.556

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.861	Plasma Protein Binding (PPB):	94.10%
Volume Distribution (VD):	2.069	Fu:	2.80%

ADMET: Metabolism

CYP1A2-inhibitor:	0.07	CYP1A2-substrate:	0.967
CYP2C19-inhibitor:	0.195	CYP2C19-substrate:	0.885
CYP2C9-inhibitor:	0.299	CYP2C9-substrate:	0.042
CYP2D6-inhibitor:	0.035	CYP2D6-substrate:	0.244
CYP3A4-inhibitor:	0.836	CYP3A4-substrate:	0.862

ADMET: Excretion

Clearance (CL):

5.639

Half-life (T1/2):

0.116

ADMET: Toxicity

hERG Blockers:	0.042	Human Hepatotoxicity (H-HT):	0.562
Drug-inuced Liver Injury (DILI):	0.23	AMES Toxicity:	0.843
Rat Oral Acute Toxicity:	0.989	Maximum Recommended Daily Dose:	0.96
Skin Sensitization:	0.539	Carcinogencity:	0.953
Eye Corrosion:	0.003	Eye Irritation:	0.012
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
ENC005990		0.613			D0H4JM		0.289
ENC005988		0.596			D0U7GP		0.289
ENC003928		0.569			D01JGV		0.289
ENC002279		0.566			D06CWH		0.277
ENC000836		0.517			D02QJH		0.275
ENC003172		0.513			D02JNM		0.274
ENC005989		0.513			D05MQK		0.270
ENC002951		0.509			D06IIB		0.270
ENC005405		0.504			D0P0HT		0.266
ENC005406		0.500			D03ZZK		0.260

*Note: the compound similarity was calculated by RDKIT.