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	Guaiol
	Molecular Formula	C15H26O
	IUPAC Name*	2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
	SMILES	C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O
	InChI	InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1
	InChIKey	TWVJWDMOZJXUID-SDDRHHMPSA-N
	Synonyms	Guaiol; 489-86-1; Champacol; Guaiac alcohol; (-)-Guaiol; Champaca camphor; Guai-1(5)-en-11-ol; GUAIOL(-); 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol; CHEBI:5552; I7WP008A91; NSC19941; NSC-19941; 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-.alpha.,.alpha.,3,8-tetramethyl-, (3S,5R,8S)-; 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-, (3S,5R,8S)-; [3S-(3alpha,5alpha,8alpha)]-1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-5-azulenemethanol; UNII-I7WP008A91; 2-((3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-ol; EINECS 207-702-8; NSC 19941; (?)-Guaiol; Spectrum3_001870; GUAIOL [MI]; 2-((3S,8S)-1,2,3,4,5,6,7,8-Octahydro-3,8-dimethylazulen-5-yl)propan-2-ol; (-)-Guaiol, 97%; BSPBio_003320; SCHEMBL114056; SPECTRUM1800009; CHEMBL226915; KBio3_002822; (-)-Guaiol, analytical standard; DTXSID40883399; HY-N3980; ZINC1996067; MFCD00043336; Guaiol 100 microg/mL in Acetonitrile; CCG-208248; LMPR0103410007; NCGC00178142-01; CS-0024560; C09676; E88593; SR-05000002468; Q5613321; SR-05000002468-1; (3R,6S,10S)-6,10,a,a-Tetramethylbicyclo[5.3.0]dec-1(7)-ene-3-methanol; 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydro-azulen-5-yl)-propan-2-ol; (3R,6S,10S)-6,10,alpha,alpha-Tetramethylbicyclo[5.3.0]dec-1(7)-ene-3-methanol; (3S,5R,8S)-1,2,3,4,5,6,7,8-OCTAHYDRO-.ALPHA.,.ALPHA.3,8-TETRAMETHYL-5-AZULENEMETHANOL; 5-Azulenemethanol,2,3,4,5,6,7,8-octahydro-.alpha.,.alpha.,3,8-tetramethyl-, [3S-(3.alpha.,5.alpha.,8.alpha.)]-
	CAS	489-86-1
	PubChem CID	227829
	ChEMBL ID	CHEMBL226915

*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:	3.1
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:	-4.556	MDCK Permeability:	0.00001370
Pgp-inhibitor:	0.43	Pgp-substrate:	0.01
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.977
30% Bioavailability (F30%):	0.717

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.282	Plasma Protein Binding (PPB):	95.71%
Volume Distribution (VD):	1.434	Fu:	3.01%

ADMET: Metabolism

CYP1A2-inhibitor:	0.189	CYP1A2-substrate:	0.267
CYP2C19-inhibitor:	0.086	CYP2C19-substrate:	0.574
CYP2C9-inhibitor:	0.294	CYP2C9-substrate:	0.453
CYP2D6-inhibitor:	0.031	CYP2D6-substrate:	0.363
CYP3A4-inhibitor:	0.142	CYP3A4-substrate:	0.31

ADMET: Excretion

Clearance (CL):

9.374

Half-life (T1/2):

0.177

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.058
Drug-inuced Liver Injury (DILI):	0.354	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.339	Maximum Recommended Daily Dose:	0.932
Skin Sensitization:	0.104	Carcinogencity:	0.808
Eye Corrosion:	0.341	Eye Irritation:	0.907
Respiratory Toxicity:	0.958

*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
ENC001619		0.585			D07QKN		0.316
ENC000839		0.585			D02VPX		0.242
ENC004618		0.397			D02ZGI		0.238
ENC001830		0.387			D0G8OC		0.230
ENC002195		0.375			D0T2PL		0.225
ENC002420		0.365			D0N1TP		0.225
ENC002325		0.344			D05BTM		0.225
ENC002097		0.344			D04CSZ		0.220
ENC000511		0.333			D0I2SD		0.220
ENC003101		0.328			D04SFH		0.220

*Note: the compound similarity was calculated by RDKIT.