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	(-)-Globulol
	Molecular Formula	C15H26O
	IUPAC Name*	(1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
	SMILES	C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O
	InChI	InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15-/m1/s1
	InChIKey	AYXPYQRXGNDJFU-QTPLKFIXSA-N
	Synonyms	(-)-Globulol; Globulol; 489-41-8; G66H9XM0JK; (1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol; UNII-G66H9XM0JK; NSC-152470; EINECS 207-696-7; NSC 152470; SCHEMBL60792; GLOBULOL, (-)-; CHEMBL2171207; CHEBI:167415; DTXSID801318741; 1H-CYCLOPROP(E)AZULEN-4-OL, DECAHYDRO-1,1,4,7-TETRAMETHYL-, (1AR-(1A.ALPHA.,4.ALPHA.,4A.ALPHA.,7.ALPHA.,7A.BETA.,7B.ALPHA.))-; ZINC5528095; MFCD00042615; (1AR-(1aalpha,4alpha,4aalpha,7alpha,7abeta,7balpha))-decahydro-1,1,4,7-tetramethyl-1H-cycloprop(e)azulen-4-ol; (-)-Globulol, >=98.5% (sum of enantiomers, GC); Q27278826; (1AR-(1A.ALPHA.,4.ALPHA.,4A.ALPHA.,7.ALPHA.,7A.BETA.,7B.ALPHA.))-DECAHYDRO-1,1,4,7-TETRAMETHYL-1H-CYCLOPROP(E)AZULEN-4-OL; 1H-CYCLOPROP(E)AZULEN-4-OL, DECAHYDRO-1,1,4,7-TETRAMETHYL-, (1AR,4R,4AR,7R,7AS,7BS)-
	CAS	489-41-8
	PubChem CID	12304985
	ChEMBL ID	CHEMBL2171207

*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: 5,10-cycloaromadendrane s	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:	222.37	ALogp:	3.7
HBD:	1	HBA:	1
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	3
Heavy Atoms:	16	QED Weighted:	0.651

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.563	MDCK Permeability:	0.00003360
Pgp-inhibitor:	0.011	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.554
30% Bioavailability (F30%):	0.469

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.131	Plasma Protein Binding (PPB):	96.12%
Volume Distribution (VD):	1.286	Fu:	3.42%

ADMET: Metabolism

CYP1A2-inhibitor:	0.567	CYP1A2-substrate:	0.564
CYP2C19-inhibitor:	0.226	CYP2C19-substrate:	0.917
CYP2C9-inhibitor:	0.256	CYP2C9-substrate:	0.467
CYP2D6-inhibitor:	0.016	CYP2D6-substrate:	0.447
CYP3A4-inhibitor:	0.102	CYP3A4-substrate:	0.465

ADMET: Excretion

Clearance (CL):

8.036

Half-life (T1/2):

0.44

ADMET: Toxicity

hERG Blockers:	0.09	Human Hepatotoxicity (H-HT):	0.109
Drug-inuced Liver Injury (DILI):	0.191	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.124	Maximum Recommended Daily Dose:	0.017
Skin Sensitization:	0.417	Carcinogencity:	0.033
Eye Corrosion:	0.985	Eye Irritation:	0.864
Respiratory Toxicity:	0.937

*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
ENC003089		0.618			D0N6FH		0.375
ENC001192		0.582			D0S3WH		0.356
ENC003084		0.527			D0Y5ZA		0.346
ENC002256		0.483			D0U3GL		0.316
ENC001196		0.475			D04DJN		0.308
ENC003088		0.458			D0B4RU		0.305
ENC003050		0.443			D00VZZ		0.305
ENC003624		0.435			D0Z1XD		0.300
ENC003125		0.433			D0Q6NZ		0.298
ENC001321		0.424			D0D4JO		0.297

*Note: the compound similarity was calculated by RDKIT.