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	Coleon U 12-methyl ether
	Molecular Formula	C21H28O5
	IUPAC Name*	5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
	SMILES	CC(C)C1=C(C2=C(C(=C1OC)O)C3(CCCC(C3=C(C2=O)O)(C)C)C)O
	InChI	InChI=1S/C21H28O5/c1-10(2)11-14(22)12-13(16(24)18(11)26-6)21(5)9-7-8-20(3,4)19(21)17(25)15(12)23/h10,22,24-25H,7-9H2,1-6H3
	InChIKey	QWFMIWDUMBELIV-UHFFFAOYSA-N
	Synonyms	Coleon U 12-methyl ether; NSC647732; 5,8,10-trihydroxy-7-isopropyl-6-methoxy-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one; (R)-2,3,4,4a-tetrahydro-5,8, 10-trihydroxy-6-methoxy-1,1, 4a-trimethyl-7-(1-methylethyl)-9(1H)-phenanthrenone
	CAS	NA
	PubChem CID	495262
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Diterpenoids Direct Parent: Diterpenoids	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:	360.4	ALogp:	5.4
HBD:	3	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	87.0	Aromatic Rings:	3
Heavy Atoms:	26	QED Weighted:	0.636

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.789	MDCK Permeability:	0.00001830
Pgp-inhibitor:	0.58	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.026	20% Bioavailability (F20%):	0.012
30% Bioavailability (F30%):	0.018

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.059	Plasma Protein Binding (PPB):	99.81%
Volume Distribution (VD):	0.551	Fu:	1.50%

ADMET: Metabolism

CYP1A2-inhibitor:	0.466	CYP1A2-substrate:	0.943
CYP2C19-inhibitor:	0.573	CYP2C19-substrate:	0.816
CYP2C9-inhibitor:	0.756	CYP2C9-substrate:	0.902
CYP2D6-inhibitor:	0.467	CYP2D6-substrate:	0.279
CYP3A4-inhibitor:	0.344	CYP3A4-substrate:	0.346

ADMET: Excretion

Clearance (CL):

1.115

Half-life (T1/2):

0.076

ADMET: Toxicity

hERG Blockers:	0.005	Human Hepatotoxicity (H-HT):	0.045
Drug-inuced Liver Injury (DILI):	0.487	AMES Toxicity:	0.099
Rat Oral Acute Toxicity:	0.309	Maximum Recommended Daily Dose:	0.497
Skin Sensitization:	0.746	Carcinogencity:	0.045
Eye Corrosion:	0.003	Eye Irritation:	0.874
Respiratory Toxicity:	0.958

*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
ENC001048		0.797			D0WY9N		0.289
ENC002308		0.323			D01CKY		0.234
ENC005919		0.312			D01XWG		0.213
ENC001084		0.304			D0R6RC		0.213
ENC004922		0.296			D06GCK		0.212
ENC000709		0.296			D0T5XN		0.211
ENC005342		0.295			D08NQZ		0.206
ENC002036		0.290			D07MGA		0.206
ENC005550		0.290			D05AFR		0.204
ENC002307		0.290			D02GAC		0.203

*Note: the compound similarity was calculated by RDKIT.