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	Shearinine F
	Molecular Formula	C37H45NO5
	IUPAC Name*	(1S,4R,5S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11(16),18,27-hexaen-29-one
	SMILES	C[C@]12CC[C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=C(N6)C=C8C(=C7)CC9=C8CC(OC9(C)C)(C)C)C)O
	InChI	InChI=1S/C37H45NO5/c1-31(2)18-24-21-16-26-22(13-19(21)14-25(24)32(3,4)42-31)23-15-20-9-10-36(40)28-17-27(39)30-33(5,6)43-37(28,41-30)12-11-34(36,7)35(20,8)29(23)38-26/h13,16-17,20,30,38,40H,9-12,14-15,18H2,1-8H3/t20-,30-,34+,35+,36+,37-/m0/s1
	InChIKey	QYRAHJVRFPJIQW-JDUCZRBWSA-N
	Synonyms	SHEARININE F; Shearinine F_120146; DTXSID801046358; 925427-36-7
	CAS	925427-36-7
	PubChem CID	16104607
	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:	583.8	ALogp:	3.9
HBD:	2	HBA:	5
Rotatable Bonds:	0	Lipinski's rule of five:	Rejected
Polar Surface Area:	80.8	Aromatic Rings:	9
Heavy Atoms:	43	QED Weighted:	0.368

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.041	MDCK Permeability:	0.00001810
Pgp-inhibitor:	0.738	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.036	20% Bioavailability (F20%):	0.934
30% Bioavailability (F30%):	0.21

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.955	Plasma Protein Binding (PPB):	94.97%
Volume Distribution (VD):	2.811	Fu:	5.28%

ADMET: Metabolism

CYP1A2-inhibitor:	0.04	CYP1A2-substrate:	0.986
CYP2C19-inhibitor:	0.494	CYP2C19-substrate:	0.852
CYP2C9-inhibitor:	0.67	CYP2C9-substrate:	0.049
CYP2D6-inhibitor:	0.166	CYP2D6-substrate:	0.196
CYP3A4-inhibitor:	0.908	CYP3A4-substrate:	0.945

ADMET: Excretion

Clearance (CL):

8.408

Half-life (T1/2):

0.038

ADMET: Toxicity

hERG Blockers:	0.38	Human Hepatotoxicity (H-HT):	0.545
Drug-inuced Liver Injury (DILI):	0.437	AMES Toxicity:	0.056
Rat Oral Acute Toxicity:	0.968	Maximum Recommended Daily Dose:	0.969
Skin Sensitization:	0.67	Carcinogencity:	0.981
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.991

*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
ENC003875		0.818			D0U3SY		0.227
ENC001967		0.597			D06IIB		0.201
ENC001923		0.552			D0Z1XD		0.200
ENC005557		0.434			D0V6OA		0.199
ENC002168		0.373			D08QKJ		0.199
ENC003876		0.366			D04GJN		0.199
ENC000836		0.359			D0L2LS		0.195
ENC001492		0.350			D0Q4SD		0.194
ENC003787		0.349			D0Q6NZ		0.194
ENC002013		0.329			D01HTL		0.192

*Note: the compound similarity was calculated by RDKIT.