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	Geosmin
	Molecular Formula	C12H22O
	IUPAC Name*	(4S,4aS,8aR)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
	SMILES	C[C@H]1CCC[C@@]2([C@@]1(CCCC2)O)C
	InChI	InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1
	InChIKey	JLPUXFOGCDVKGO-TUAOUCFPSA-N
	Synonyms	GEOSMIN; 19700-21-1; (-)-geosmin; Octahydro-4alpha,8abeta-dimethyl-4aalpha(2H)-naphthol; MYW912WXJ4; (4S,4aS,8aR)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol; CHEBI:46702; trans-1,10-dimethyl-trans-decalol; (4S-(4alpha,4aalpha,8abeta))-Octahydro-4,8a-dimethyl-4a(2H)-naphthol; trans-1,10-Dimethyl-trans-9-decalol; 4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-, [4S-(4.alpha.,4a.alpha.,8a.beta.)]-; (4S,4aS,8aR)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol; 4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-,(4.alpha.,4a.alpha.,8a.beta.)-; 1,10-Dimethyl-9-decalol; EINECS 243-239-8; UNII-MYW912WXJ4; 4,8a-Dimethyloctahydro-4a(2H)-naphthalenol #; 4,8alpha-dimethyl-octahydro-naphthalen-4alpha-ol; GEOSMIN [MI]; SCHEMBL50009; 4a-.alpha.-(2H)-Naphthol, octahydro-4-.alpha.,8a-.beta.-dimethyl-; CHEMBL2374043; FEMA NO. 4682; (4S,4aS,8aR)-Octahydro-4,8a-dimethyl-4a(2H)-naphthalenol; 4a-alpha-(2H)-Naphthol, octahydro-4-alpha,8a-beta-dimethyl-; DTXSID801024112; ZINC3870304; 4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-, (4S-(4-alpha,4a-alpha,8a-beta))-; NCGC00165950-01; (+/-)-Geosmin 10 microg/mL in Methanol; (+/-)-Geosmin 100 microg/mL in Methanol; Q420233; 4,8A-DIMETHYLOCTAHYDRONAPHTHALEN-4A(2H)-OL; (4S,4aS,8aR)-4,8a-dimethyl-decahydronaphthalen-4a-ol
	CAS	19700-21-1
	PubChem CID	29746
	ChEMBL ID	CHEMBL2374043

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Alcohols and polyols Direct Parent: Tertiary alcohols	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:	182.3	ALogp:	3.3
HBD:	1	HBA:	1
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	2
Heavy Atoms:	13	QED Weighted:	0.602

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.452	MDCK Permeability:	0.00001800
Pgp-inhibitor:	0.002	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.781
30% Bioavailability (F30%):	0.92

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.343	Plasma Protein Binding (PPB):	91.07%
Volume Distribution (VD):	1.171	Fu:	7.27%

ADMET: Metabolism

CYP1A2-inhibitor:	0.374	CYP1A2-substrate:	0.528
CYP2C19-inhibitor:	0.351	CYP2C19-substrate:	0.898
CYP2C9-inhibitor:	0.18	CYP2C9-substrate:	0.298
CYP2D6-inhibitor:	0.028	CYP2D6-substrate:	0.363
CYP3A4-inhibitor:	0.421	CYP3A4-substrate:	0.305

ADMET: Excretion

Clearance (CL):

9.438

Half-life (T1/2):

0.16

ADMET: Toxicity

hERG Blockers:	0.093	Human Hepatotoxicity (H-HT):	0.061
Drug-inuced Liver Injury (DILI):	0.05	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.064	Maximum Recommended Daily Dose:	0.056
Skin Sensitization:	0.826	Carcinogencity:	0.493
Eye Corrosion:	0.951	Eye Irritation:	0.975
Respiratory Toxicity:	0.928

*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
ENC001810		0.379			D0X9RG		0.280
ENC003049		0.379			D07QKN		0.259
ENC003051		0.375			D0J0ZS		0.255
ENC005065		0.367			D0SC8F		0.247
ENC004545		0.344			D0Z1XD		0.244
ENC001322		0.339			D0P6VV		0.243
ENC003100		0.339			D00HWO		0.241
ENC004216		0.323			D0I2SD		0.238
ENC001742		0.296			D07XJM		0.238
ENC001077		0.295			D0O3FG		0.236

*Note: the compound similarity was calculated by RDKIT.