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	Agarospirol
	Molecular Formula	C15H26O
	IUPAC Name*	2-[(3R,5R,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol
	SMILES	C[C@@H]1CCC=C([C@@]12CC[C@H](C2)C(C)(C)O)C
	InChI	InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m1/s1
	InChIKey	ICWHTQRTTHCUHW-NFAWXSAZSA-N
	Synonyms	Agarospirol; 1460-73-7; 2-[(3R,5R,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol; (-)-Agarospirol; 2-(6,10-Dimethylspiro[4.5]dec-6-en-2-yl)-2-propanol #; CHEBI:167410; alpha,alpha,6,10-Tetramethylspiro(4.5)dec-6-ene-2-methanol; Spiro(4.5)dec-6-ene-2-methanol, alpha,alpha,6,10-tetramethyl-
	CAS	1460-73-7
	PubChem CID	21675005
	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: Sesquiterpenoids Direct Parent: Sesquiterpenoids	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:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	2
Heavy Atoms:	16	QED Weighted:	0.644

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.466	MDCK Permeability:	0.00001830
Pgp-inhibitor:	0.001	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.049
30% Bioavailability (F30%):	0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.196	Plasma Protein Binding (PPB):	98.35%
Volume Distribution (VD):	1.537	Fu:	2.34%

ADMET: Metabolism

CYP1A2-inhibitor:	0.14	CYP1A2-substrate:	0.725
CYP2C19-inhibitor:	0.285	CYP2C19-substrate:	0.896
CYP2C9-inhibitor:	0.324	CYP2C9-substrate:	0.812
CYP2D6-inhibitor:	0.031	CYP2D6-substrate:	0.493
CYP3A4-inhibitor:	0.177	CYP3A4-substrate:	0.197

ADMET: Excretion

Clearance (CL):

6.504

Half-life (T1/2):

0.243

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.077
Drug-inuced Liver Injury (DILI):	0.047	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.032	Maximum Recommended Daily Dose:	0.193
Skin Sensitization:	0.925	Carcinogencity:	0.102
Eye Corrosion:	0.987	Eye Irritation:	0.985
Respiratory Toxicity:	0.242

*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
ENC003101		0.712			D07QKN		0.389
ENC000860		0.391			D04SFH		0.220
ENC001830		0.387			D0SC8F		0.212
ENC000511		0.385			D0I2SD		0.207
ENC002195		0.375			D04GJN		0.207
ENC004617		0.375			D08IWD		0.206
ENC002248		0.375			D02VPX		0.206
ENC001013		0.365			D0B4RU		0.202
ENC002138		0.355			D05BTM		0.202
ENC001832		0.355			D0N1TP		0.202

*Note: the compound similarity was calculated by RDKIT.