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	Petasol
	Molecular Formula	C15H22O2
	IUPAC Name*	(3S,4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
	SMILES	C[C@H]1[C@@H](CCC2=CC(=O)[C@@H](C[C@]12C)C(=C)C)O
	InChI	InChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,12-13,16H,1,5-6,8H2,2-4H3/t10-,12-,13+,15+/m0/s1
	InChIKey	AJFPOVBARCSOLH-MUYACECFSA-N
	Synonyms	Petasol; Sencathenone; 64236-38-0; (+)-Petasol; P6AF873M8W; (3S,4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one; 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-6-hydroxy-4a,5-dimethyl-3-(1-methylethenyl)-, (3S,4aR,5R,6R)-; UNII-P6AF873M8W; CHEMBL3581341; DTXSID70982783; 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-6-hydroxy-4a,5-dimethyl-3-(1-methylethenyl)-, (3S-(3alpha,4abeta,5beta,6alpha))-; Q27286286; 6-Hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one; (3S,4aR,5R,6R)-6-hydroxy-3-isopropenyl-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one; 2(3H)-NAPHTHALENONE, 4,4A,5,6,7,8-HEXAHYDRO-6-HYDROXY-4A,5-DIMETHYL-3-(1-METHYLETHENYL)-, (3S-(3.ALPHA.,4A.BETA.,5.BETA.,6.ALPHA.))-
	CAS	64236-38-0
	PubChem CID	5275907
	ChEMBL ID	CHEMBL3581341

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Eremophilane, 8,9-secoere	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:	234.33	ALogp:	2.8
HBD:	1	HBA:	2
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	37.3	Aromatic Rings:	2
Heavy Atoms:	17	QED Weighted:	0.703

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.655	MDCK Permeability:	0.00002250
Pgp-inhibitor:	0.464	Pgp-substrate:	0.283
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.026
30% Bioavailability (F30%):	0.049

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.056	Plasma Protein Binding (PPB):	89.87%
Volume Distribution (VD):	1.233	Fu:	10.91%

ADMET: Metabolism

CYP1A2-inhibitor:	0.709	CYP1A2-substrate:	0.881
CYP2C19-inhibitor:	0.357	CYP2C19-substrate:	0.907
CYP2C9-inhibitor:	0.088	CYP2C9-substrate:	0.703
CYP2D6-inhibitor:	0.372	CYP2D6-substrate:	0.521
CYP3A4-inhibitor:	0.096	CYP3A4-substrate:	0.592

ADMET: Excretion

Clearance (CL):

6.054

Half-life (T1/2):

0.783

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.417
Drug-inuced Liver Injury (DILI):	0.183	AMES Toxicity:	0.083
Rat Oral Acute Toxicity:	0.372	Maximum Recommended Daily Dose:	0.45
Skin Sensitization:	0.916	Carcinogencity:	0.713
Eye Corrosion:	0.159	Eye Irritation:	0.636
Respiratory Toxicity:	0.967

*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
ENC002230		0.574			D04SFH		0.314
ENC005061		0.463			D0KR5B		0.303
ENC004127		0.417			D06XMU		0.300
ENC005064		0.409			D07BSQ		0.298
ENC001924		0.387			D0D2TN		0.297
ENC001832		0.387			D0Z1XD		0.293
ENC005063		0.368			D0I1LH		0.286
ENC001829		0.365			D0CZ1Q		0.283
ENC001437		0.365			D0L2LS		0.279
ENC003665		0.365			D0CW1P		0.277

*Note: the compound similarity was calculated by RDKIT.