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
	Molecular Formula	C20H26O5
	IUPAC Name*	(4aR)-5,6,8,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
	SMILES	CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CCCC(C3=C(C2=O)O)(C)C)C)O
	InChI	InChI=1S/C20H26O5/c1-9(2)10-13(21)11-12(16(24)14(10)22)20(5)8-6-7-19(3,4)18(20)17(25)15(11)23/h9,21-22,24-25H,6-8H2,1-5H3/t20-/m1/s1
	InChIKey	XPYRMWZAUHBOPE-HXUWFJFHSA-N
	Synonyms	Coleon U; 65714-69-4; NSC337582; (4aR)-5,6,8,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one; COLEON U-ERU 702; SCHEMBL4778751; CHEMBL1986340; DTXSID50318849; ZINC24737307; AKOS004906901; NSC-337582; NCI60_002961
	CAS	65714-69-4
	PubChem CID	333723
	ChEMBL ID	CHEMBL1986340

*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:	346.4	ALogp:	5.1
HBD:	4	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	98.0	Aromatic Rings:	3
Heavy Atoms:	25	QED Weighted:	0.427

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.905	MDCK Permeability:	0.00001800
Pgp-inhibitor:	0.058	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.02	20% Bioavailability (F20%):	0.051
30% Bioavailability (F30%):	0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.025	Plasma Protein Binding (PPB):	100.06%
Volume Distribution (VD):	0.348	Fu:	1.43%

ADMET: Metabolism

CYP1A2-inhibitor:	0.456	CYP1A2-substrate:	0.88
CYP2C19-inhibitor:	0.22	CYP2C19-substrate:	0.475
CYP2C9-inhibitor:	0.641	CYP2C9-substrate:	0.738
CYP2D6-inhibitor:	0.452	CYP2D6-substrate:	0.194
CYP3A4-inhibitor:	0.243	CYP3A4-substrate:	0.233

ADMET: Excretion

Clearance (CL):

2.153

Half-life (T1/2):

0.124

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.148
Drug-inuced Liver Injury (DILI):	0.796	AMES Toxicity:	0.292
Rat Oral Acute Toxicity:	0.087	Maximum Recommended Daily Dose:	0.362
Skin Sensitization:	0.873	Carcinogencity:	0.07
Eye Corrosion:	0.003	Eye Irritation:	0.877
Respiratory Toxicity:	0.919

*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
ENC001116		0.797			D0WY9N		0.254
ENC005919		0.321			D01CKY		0.241
ENC001084		0.313			D0R6RC		0.228
ENC004387		0.293			D08NQZ		0.221
ENC002308		0.292			D05AFR		0.217
ENC004386		0.284			D02GAC		0.217
ENC004923		0.274			D08LTU		0.216
ENC002307		0.274			D0J2NK		0.208
ENC002036		0.273			D0N0RU		0.205
ENC005237		0.269			D0T5XN		0.200

*Note: the compound similarity was calculated by RDKIT.