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	Talarolutin C
	Molecular Formula	C21H28O6
	IUPAC Name*	(1R,2R,4S,6S,8R,11R,15R)-8-hydroxy-2,7,7,11,15-pentamethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione
	SMILES	C[C@@H]1CC(=O)C2=C(O1)O[C@@]3(CC[C@@]4([C@@]([C@H]3C2)(C(=O)[C@@H]5[C@H](C4(C)C)O5)C)O)C
	InChI	InChI=1S/C21H28O6/c1-10-8-12(22)11-9-13-19(4,27-17(11)25-10)6-7-21(24)18(2,3)16-14(26-16)15(23)20(13,21)5/h10,13-14,16,24H,6-9H2,1-5H3/t10-,13+,14-,16-,19-,20+,21-/m1/s1
	InChIKey	UHRCUSBDMVNETF-FHFLJEKDSA-N
	Synonyms	alarolutin C; Talarolutin C; J3.580.496J
	CAS	NA
	PubChem CID	132529127
	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:	376.4	ALogp:	1.7
HBD:	1	HBA:	6
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	85.4	Aromatic Rings:	5
Heavy Atoms:	27	QED Weighted:	0.654

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.805	MDCK Permeability:	0.00002970
Pgp-inhibitor:	0.017	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.893

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.797	Plasma Protein Binding (PPB):	68.00%
Volume Distribution (VD):	0.811	Fu:	39.81%

ADMET: Metabolism

CYP1A2-inhibitor:	0.013	CYP1A2-substrate:	0.181
CYP2C19-inhibitor:	0.06	CYP2C19-substrate:	0.519
CYP2C9-inhibitor:	0.076	CYP2C9-substrate:	0.018
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.038
CYP3A4-inhibitor:	0.372	CYP3A4-substrate:	0.654

ADMET: Excretion

Clearance (CL):

6.569

Half-life (T1/2):

0.415

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.206
Drug-inuced Liver Injury (DILI):	0.785	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.949	Maximum Recommended Daily Dose:	0.899
Skin Sensitization:	0.395	Carcinogencity:	0.924
Eye Corrosion:	0.004	Eye Irritation:	0.015
Respiratory Toxicity:	0.936

*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
ENC003409		0.682			D0G6AB		0.250
ENC003406		0.571			D0W2EK		0.246
ENC003407		0.521			D0Q6NZ		0.241
ENC003231		0.383			D0U3GL		0.241
ENC002037		0.323			D0I2SD		0.237
ENC002886		0.320			D0Q4SD		0.236
ENC004409		0.320			D0G8BV		0.234
ENC002749		0.304			D0K7LU		0.232
ENC002750		0.304			D0P0HT		0.229
ENC003843		0.301			D06IIB		0.227

*Note: the compound similarity was calculated by RDKIT.