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	Nezukol
	Molecular Formula	C20H34O
	IUPAC Name*	(4aS,4bR,7S,8aR,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
	SMILES	C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(C1)O)(C)C)C)C=C
	InChI	InChI=1S/C20H34O/c1-6-18(4)12-8-16-19(5)11-7-10-17(2,3)15(19)9-13-20(16,21)14-18/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,18-,19-,20+/m0/s1
	InChIKey	IYDAPILQPCDHTO-HHUCQEJWSA-N
	Synonyms	nezukol; pimar-15-en-8-ol; 8beta-hydroxyisopimarene; isopimar-15-en-8-ol; 8beta-hydroxyisopimar-15-ene; (13alpha)-pimar-15-en-8-ol; CHEBI:138166; [13S,(?)]-Pimara-15-ene-8-ol; C21709; (4aS,4bR,7S,8aR,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol; 14699-32-2
	CAS	14699-32-2
	PubChem CID	13969544
	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:	290.5	ALogp:	6.1
HBD:	1	HBA:	1
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	3
Heavy Atoms:	21	QED Weighted:	0.625

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.698	MDCK Permeability:	0.00001670
Pgp-inhibitor:	0.231	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.85
30% Bioavailability (F30%):	0.802

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.137	Plasma Protein Binding (PPB):	93.91%
Volume Distribution (VD):	1.215	Fu:	5.95%

ADMET: Metabolism

CYP1A2-inhibitor:	0.022	CYP1A2-substrate:	0.567
CYP2C19-inhibitor:	0.069	CYP2C19-substrate:	0.868
CYP2C9-inhibitor:	0.171	CYP2C9-substrate:	0.342
CYP2D6-inhibitor:	0.205	CYP2D6-substrate:	0.155
CYP3A4-inhibitor:	0.904	CYP3A4-substrate:	0.356

ADMET: Excretion

Clearance (CL):

7.342

Half-life (T1/2):

0.114

ADMET: Toxicity

hERG Blockers:	0.034	Human Hepatotoxicity (H-HT):	0.248
Drug-inuced Liver Injury (DILI):	0.016	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.167	Maximum Recommended Daily Dose:	0.577
Skin Sensitization:	0.833	Carcinogencity:	0.161
Eye Corrosion:	0.956	Eye Irritation:	0.632
Respiratory Toxicity:	0.914

*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
ENC002608		0.575			D0U3GL		0.283
ENC001070		0.514			D0Z1XD		0.283
ENC001452		0.493			D0Q6NZ		0.281
ENC003102		0.487			D08QKJ		0.263
ENC003145		0.487			D0L2LS		0.258
ENC002923		0.486			D0I2SD		0.250
ENC000946		0.474			D04GJN		0.238
ENC004411		0.415			D0B4RU		0.235
ENC000956		0.408			D00VZZ		0.235
ENC004227		0.407			D04DJN		0.234

*Note: the compound similarity was calculated by RDKIT.