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	1-Octen-3-OL
	Molecular Formula	C8H16O
	IUPAC Name*	oct-1-en-3-ol
	SMILES	CCCCCC(C=C)O
	InChI	InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3
	InChIKey	VSMOENVRRABVKN-UHFFFAOYSA-N
	Synonyms	1-OCTEN-3-OL; Oct-1-en-3-ol; 3391-86-4; 1-Vinylhexanol; Vinyl amyl carbinol; 3-Hydroxy-1-octene; Amyl vinyl carbinol; Mushroom alcohol; Pentyl vinyl carbinol; Octen-3-ol; Matsuica alcohol; Matsutake alcohol; Vinyl hexanol; Oct-1-ene-3-ol; Pentylvinylcarbinol; octene-1-ol-3; 1-Okten-3-ol; FEMA No. 2805; n-Oct-1-en-3-ol; NSC 87563; (+/-)-1-octen-3-ol; WXB511GE38; CHEBI:34118; NSC-87563; Amylvinylcarbinol; Morrilol; 1-Okten-3-ol [Czech]; 1-Octen-3-ol (natural); Matsutake alcohol [Japanese]; 1-Octene-3-ol; dl-1-Octen-3-ol; EINECS 222-226-0; EPA Pesticide Chemical Code 069037; BRN 1744110; UNII-WXB511GE38; Morillol; AI3-28627; CCRIS 8804; Matsuika alcohol; MFCD00004589; MOGUCHUN; Vinyl pentyl carbinol; 1 -Octen-3-ol; 1 Octen 3 OL; Nat. 1-Octen-3-ol; (E)-1-octen-3-ol; Flowtron mosquito attractant; DSSTox_CID_15214; DSSTox_RID_79250; DSSTox_GSID_35214; SCHEMBL41968; 1-Octen-3-ol, 98%; WLN: QY5&1U1; CHEMBL3183573; DTXSID3035214; 1-OCTEN-3-OL [FCC]; 1-OCTEN-3-OL [FHFI]; 1-Octen-3-ol, analytical standard; ACT05316; BCP19092; NSC87563; Tox21_302039; LMFA05000090; LMFA05000712; AKOS009157412; CS-W011126; DS-8600; NCGC00255686-01; 1-Octen-3-ol, >=98%, FCC, FG; 1-Octen-3-ol, natural, >=95%, FG; CAS-3391-86-4; DB-003193; FT-0608181; FT-0771699; O0159; 1-Octen-3-ol stabilized with alpha-tocopherol; 4-(Trifluoromethyl)-2-biphenyl-carboxylic acid; D91822; EN300-6981750; A821997; Q161667; Q-100412
	CAS	3391-86-4
	PubChem CID	18827
	ChEMBL ID	CHEMBL3183573

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty alcohols Direct Parent: Fatty 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:	128.21	ALogp:	2.6
HBD:	1	HBA:	1
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	0
Heavy Atoms:	9	QED Weighted:	0.446

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.256	MDCK Permeability:	0.00003000
Pgp-inhibitor:	0	Pgp-substrate:	0.021
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.062
30% Bioavailability (F30%):	0.796

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.998	Plasma Protein Binding (PPB):	64.23%
Volume Distribution (VD):	1.048	Fu:	41.17%

ADMET: Metabolism

CYP1A2-inhibitor:	0.403	CYP1A2-substrate:	0.887
CYP2C19-inhibitor:	0.112	CYP2C19-substrate:	0.808
CYP2C9-inhibitor:	0.05	CYP2C9-substrate:	0.887
CYP2D6-inhibitor:	0.012	CYP2D6-substrate:	0.624
CYP3A4-inhibitor:	0.038	CYP3A4-substrate:	0.236

ADMET: Excretion

Clearance (CL):

7.65

Half-life (T1/2):

0.672

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.024
Drug-inuced Liver Injury (DILI):	0.025	AMES Toxicity:	0.024
Rat Oral Acute Toxicity:	0.567	Maximum Recommended Daily Dose:	0.423
Skin Sensitization:	0.558	Carcinogencity:	0.054
Eye Corrosion:	0.217	Eye Irritation:	0.985
Respiratory Toxicity:	0.26

*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
ENC001211		0.545			D01QLH		0.314
ENC000398		0.500			D06FEA		0.257
ENC000512		0.474			D0I4DQ		0.257
ENC000420		0.457			D0V0IX		0.253
ENC000139		0.429			D0Y3KG		0.250
ENC000554		0.378			D0R3QY		0.237
ENC000459		0.378			D04RGA		0.202
ENC000580		0.378			D08SJZ		0.200
ENC000460		0.368			D0AY9Q		0.200
ENC000315		0.364			D0Z5BC		0.200

*Note: the compound similarity was calculated by RDKIT.