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	4,5-Dihydroblumenol A
	Molecular Formula	C13H22O3
	IUPAC Name*	(4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
	SMILES	C[C@@H]1CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C
	InChI	InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+/t9-,10-,13-/m1/s1
	InChIKey	IHDJYDVWNNFPHR-CHESLIBASA-N
	Synonyms	4,5-Dihydroblumenol A; 155418-97-6; 4,5-Dihydroblumel A; 4,5-Dihydroblumenol; starbld0000810; DTXSID001315531; ZINC13333972; (4S)-3,3,5alpha-Trimethyl-4alpha-hydroxy-4-[(1E,3R)-3-hydroxy-1-butenyl]cyclohexan-1-one; (4S,5R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexan-1-one; (4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
	CAS	155418-97-6
	PubChem CID	21630916
	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:	226.31	ALogp:	0.9
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:	0.71

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.469	MDCK Permeability:	0.00002580
Pgp-inhibitor:	0.001	Pgp-substrate:	0.103
Human Intestinal Absorption (HIA):	0.021	20% Bioavailability (F20%):	0.02
30% Bioavailability (F30%):	0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.905	Plasma Protein Binding (PPB):	73.32%
Volume Distribution (VD):	0.877	Fu:	27.58%

ADMET: Metabolism

CYP1A2-inhibitor:	0.022	CYP1A2-substrate:	0.238
CYP2C19-inhibitor:	0.047	CYP2C19-substrate:	0.821
CYP2C9-inhibitor:	0.031	CYP2C9-substrate:	0.592
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.135
CYP3A4-inhibitor:	0.023	CYP3A4-substrate:	0.377

ADMET: Excretion

Clearance (CL):

6.157

Half-life (T1/2):

0.616

ADMET: Toxicity

hERG Blockers:	0.029	Human Hepatotoxicity (H-HT):	0.365
Drug-inuced Liver Injury (DILI):	0.229	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.845	Maximum Recommended Daily Dose:	0.95
Skin Sensitization:	0.224	Carcinogencity:	0.064
Eye Corrosion:	0.004	Eye Irritation:	0.142
Respiratory Toxicity:	0.817

*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
ENC001538		0.491			D0H1QY		0.250
ENC005116		0.294			D0Q6NZ		0.216
ENC004902		0.288			D0I5DS		0.200
ENC000457		0.278			D0G6AB		0.198
ENC004904		0.276			D0F1EX		0.196
ENC004664		0.275			D0P0HT		0.189
ENC002322		0.275			D0U3GL		0.186
ENC002225		0.273			D05VQI		0.185
ENC001047		0.263			D0I2SD		0.185
ENC004209		0.257			D0IT2G		0.184

*Note: the compound similarity was calculated by RDKIT.