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	Vomifoliol
	Molecular Formula	C13H20O3
	IUPAC Name*	(4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
	SMILES	CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C
	InChI	InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1
	InChIKey	KPQMCAKZRXOZLB-KOIHBYQTSA-N
	Synonyms	Vomifoliol; 23526-45-6; (6S,9R)-vomifoliol; BLUMENOL A; Roseoside aglycon; (6S,9R)-6-hydroxy-3-oxo-alpha-ionol; (+/-)-Volifoliol; (+/-)-Blumenol-A; (+)-Vomifoliol; CHEBI:49164; (4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one; B7QV234K84; P86438KC5J; (6S,7E,9R)-6,9-dihydroxy-4,7-megastigmadien-3-one; FEMA no. 4661, (4S,3R)-(E)-(+/-)-; 2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-buten-1-yl)-3,5,5-trimethyl-, (4S)-; 2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (4S)-; 2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (R,S-(E))-; 2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (S-(R,S-(E)))-; 4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one, (4S,3R)-(E)-(+/-)-; 2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-buten-1-yl)-3,5,5-trimethyl-, (4S)-rel-; 2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (R,S-(E))-(+/-)-; 50763-73-0; (4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one; (+-)-Vomifoliol; Vomifoliol, (+)-; (+-)-Blumenol A; Vomifoliol, (+-)-; UNII-B7QV234K84; UNII-P86438KC5J; (+)-BLUMENOL A; CHEMBL463088; SCHEMBL1243896; DTXSID601009964; HY-N1077; ZINC4095719; (+-)-6-hydroxy-3-oxo-alpha-ionol; BDBM50463336; NSC805019; AKOS032948398; NSC-805019; 2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (+-)-; CS-0016364; C01760; (6S,9R)-6-HYDROXY-3-OXO-.ALPHA.-IONOL; Q22911785; (4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one; 2-CYCLOHEXEN-1-ONE, 4-HYDROXY-4-(3-HYDROXY-1-BUTENYL)-3,5,5-TRIMETHYL-, (+)-
	CAS	23526-45-6
	PubChem CID	5280462
	ChEMBL ID	CHEMBL463088

*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:	224.3	ALogp:	0.5
HBD:	2	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	57.5	Aromatic Rings:	1
Heavy Atoms:	16	QED Weighted:	0.707

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.654	MDCK Permeability:	0.00002260
Pgp-inhibitor:	0.001	Pgp-substrate:	0.098
Human Intestinal Absorption (HIA):	0.012	20% Bioavailability (F20%):	0.007
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.665	Plasma Protein Binding (PPB):	74.50%
Volume Distribution (VD):	0.858	Fu:	24.29%

ADMET: Metabolism

CYP1A2-inhibitor:	0.023	CYP1A2-substrate:	0.407
CYP2C19-inhibitor:	0.1	CYP2C19-substrate:	0.849
CYP2C9-inhibitor:	0.042	CYP2C9-substrate:	0.2
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.11
CYP3A4-inhibitor:	0.017	CYP3A4-substrate:	0.753

ADMET: Excretion

Clearance (CL):

4.999

Half-life (T1/2):

0.537

ADMET: Toxicity

hERG Blockers:	0.03	Human Hepatotoxicity (H-HT):	0.418
Drug-inuced Liver Injury (DILI):	0.169	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.822	Maximum Recommended Daily Dose:	0.966
Skin Sensitization:	0.457	Carcinogencity:	0.744
Eye Corrosion:	0.004	Eye Irritation:	0.09
Respiratory Toxicity:	0.97

*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
ENC002418		0.491			D04GJN		0.211
ENC000146		0.340			D04ATM		0.209
ENC005579		0.309			D0L2LS		0.205
ENC001370		0.267			D0H6VY		0.203
ENC004213		0.260			D0Z1XD		0.200
ENC004208		0.257			D0I2SD		0.198
ENC004209		0.257			D0IX6I		0.191
ENC006101		0.257			D0P0HT		0.189
ENC002957		0.256			D0Q6NZ		0.189
ENC004904		0.254			D0I5DS		0.188

*Note: the compound similarity was calculated by RDKIT.