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	Ent-Spathulenol
	Molecular Formula	C15H24O
	IUPAC Name*	(1aS,4aS,7R,7aS,7bS)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
	SMILES	C[C@]1(CC[C@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C)O
	InChI	InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m1/s1
	InChIKey	FRMCCTDTYSRUBE-HYFYGGESSA-N
	Synonyms	Ent-Spathulenol; (-)-Spathulenol; Spathulenol, (-)-; (-)-Ent-spathulenol; 77171-55-2; TZZ5I978VX; CHEBI:67836; .beta.-Spathulenol; 1H-Cycloprop(E)azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene-, (1as,4as,7R,7as,7bs)-; Spathulenol; (1aS,4aS,7R,7aS,7bS)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol; UNII-TZZ5I978VX; CHEMBL1774433; DTXSID40227931; 1H-Cycloprop(E)azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene-, (1as-(1aalpha,4aalpha,7beta,7abeta,7balpha))-; Q27136312; 1H-CYCLOPROP(E)AZULEN-7-OL, DECAHYDRO-1,1,7-TRIMETHYL-4-METHYLENE-, (1AS-(1A.ALPHA.,4A.ALPHA.,7.BETA.,7A.BETA.,7B.ALPHA.))-
	CAS	77171-55-2
	PubChem CID	13854255
	ChEMBL ID	CHEMBL1774433

*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:	220.35	ALogp:	3.1
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:	0.608

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.384	MDCK Permeability:	0.00001930
Pgp-inhibitor:	0.003	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.913
30% Bioavailability (F30%):	0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.896	Plasma Protein Binding (PPB):	58.49%
Volume Distribution (VD):	1.055	Fu:	37.94%

ADMET: Metabolism

CYP1A2-inhibitor:	0.386	CYP1A2-substrate:	0.404
CYP2C19-inhibitor:	0.144	CYP2C19-substrate:	0.804
CYP2C9-inhibitor:	0.139	CYP2C9-substrate:	0.243
CYP2D6-inhibitor:	0.016	CYP2D6-substrate:	0.443
CYP3A4-inhibitor:	0.042	CYP3A4-substrate:	0.315

ADMET: Excretion

Clearance (CL):

11.055

Half-life (T1/2):

0.139

ADMET: Toxicity

hERG Blockers:	0.059	Human Hepatotoxicity (H-HT):	0.312
Drug-inuced Liver Injury (DILI):	0.292	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.908	Maximum Recommended Daily Dose:	0.1
Skin Sensitization:	0.455	Carcinogencity:	0.645
Eye Corrosion:	0.814	Eye Irritation:	0.583
Respiratory Toxicity:	0.977

*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
ENC003084		0.556			D0L2LS		0.286
ENC002222		0.483			D0U3GL		0.284
ENC001469		0.450			D0Z1XD		0.284
ENC002543		0.448			D04VIS		0.276
ENC003088		0.433			D0K0EK		0.275
ENC001196		0.426			D0W3OS		0.274
ENC003085		0.411			D0SC8F		0.272
ENC002553		0.400			D06CGB		0.271
ENC001814		0.385			D0D2VS		0.268
ENC002110		0.377			D0Q6NZ		0.267

*Note: the compound similarity was calculated by RDKIT.