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2-methyl-2-ethyl-3-hydroxyhexyl propanoate

Family: Fungi - Hypocreaceae
Kingdom: Fungi
Class: Lipid
- Subclass: Fatty Acid Ester

Canonical Smiles	CCCC(C(COC(=O)CC)(CC)C)O
InChI	InChI=1S/C12H24O3/c1-5-8-10(13)12(4,7-3)9-15-11(14)6-2/h10,13H,5-9H2,1-4H3
InChIKey	QONBAQBZDACBTM-UHFFFAOYSA-N
Formula	C₁₂H₂₄O₃
HBA	3
HBD	1
MW	216.32
Rotatable Bonds	7
TPSA	46.53
LogP	2.52
Number Rings	0
Number Aromatic Rings	0
Heavy Atom Count	15
Formal Charge	0
Fraction CSP3	0.92
Exact Mass	216.17
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Hypocrea lixii	Hypocreaceae	Fungi	1491472

Showing of synonyms

Chebet ON, Omosa LK, et al. (2021). Mechanism of Action of Endophytic Fungi Hypocrea lixii and Beauveria bassiana in Phaseolus vulgaris as Biopesticides against Pea Leafminer and Fall Armyworm. Molecules 2021, 26(18), 5694. [View] [PubMed]

Pubchem: 14933484

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.52
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -3.95
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -3.11

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.04
Plasma Protein Binding: 17.24
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Non-Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 9.18
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 1.17
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.59
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 4.04
Micronucleos: Safe
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: 2.81
Rat (Acute): 1.75
Rat (Chronic Oral): 1.61
Fathead Minnow: 3.68
Respiratory Disease: Safe
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 245.16
Hydration Free Energy: -5.09
Log(D) at pH=7.4: 1.7
Log(P): 2.76
Log S: -2.64
Log(Vapor Pressure): -2.49
Melting Point: -17.19
pKa Acid: 11.61
pKa Basic: 5.92

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.9247
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.8944
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.8908
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8831
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8736
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8735
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.8630
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.8627
Aldo-keto reductase family 1 member C3	P42330	AK1C3_HUMAN	Homo sapiens	3	0.8626
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8557
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	3	0.8541
Retinol dehydratase	Q26490	Q26490_SPOFR	Spodoptera frugiperda	3	0.8508
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8337
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	3	0.8118
Retinol-binding protein 1	P09455	RET1_HUMAN	Homo sapiens	3	0.8085
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.8071
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8063
Nuclear receptor subfamily 1 group I member 2	O75469	NR1I2_HUMAN	Homo sapiens	3	0.8044
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	2	0.7940
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7920
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7916
Retinol-binding protein 1	P02696	RET1_RAT	Rattus norvegicus	3	0.7877
Beta-lactoglobulin	P02754	LACB_BOVIN	Bos taurus	3	0.7827
Retinoic acid receptor RXR	Q8T5C6	RXR_BIOGL	Biomphalaria glabrata	3	0.7819
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	3	0.7781
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7771
Retinol-binding protein 1	P02696	RET1_RAT	Rattus norvegicus	3	0.7726
3-ketosteroid dehydrogenase	Q9RA02	Q9RA02_RHOER	Rhodococcus erythropolis	2	0.7709
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	2	0.7675
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	3	0.7669
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	3	0.7641
Aldo-keto reductase family 1 member C1	Q04828	AK1C1_HUMAN	Homo sapiens	2	0.7624
Lanosterol 14-alpha-demethylase	Q385E8	Q385E8_TRYB2	Trypanosoma brucei brucei	3	0.7582
Major pollen allergen Bet v 1-A	P15494	BEV1A_BETPN	Betula pendula	3	0.7557
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7520
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	2	0.7511
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7491
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	4	0.7490
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7474
Vitamin D3 receptor	P13053	VDR_RAT	Rattus norvegicus	3	0.7473
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7438
Fatty acid-binding protein 10-A, liver basic	Q9I8L5	FA10A_DANRE	Danio rerio	2	0.7412
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7386
Abscisic acid receptor PYL10	Q8H1R0	PYL10_ARATH	Arabidopsis thaliana	3	0.7364
Retinol-binding protein 2	P50120	RET2_HUMAN	Homo sapiens	3	0.7336
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	3	0.7331
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.7331
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7325
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	2	0.7320
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	2	0.7308
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7290
Abscisic acid receptor PYR1	O49686	PYR1_ARATH	Arabidopsis thaliana	3	0.7287
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	3	0.7267
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7267
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	4	0.7255
Vitamin D3 receptor	P13053	VDR_RAT	Rattus norvegicus	3	0.7254
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7249
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	4	0.7234
N-alpha-acetyltransferase 50	Q9GZZ1	NAA50_HUMAN	Homo sapiens	3	0.7224
3-alpha-hydroxysteroid dehydrogenase	P23457	DIDH_RAT	Rattus norvegicus	2	0.7222
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7185
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	3	0.7173
Nuclear receptor ROR-beta	P45446	RORB_RAT	Rattus norvegicus	2	0.7168
Gastrotropin	P51161	FABP6_HUMAN	Homo sapiens	3	0.7161
Predicted acetyltransferase	Q97ML2	Q97ML2_CLOAB	Clostridium acetobutylicum	3	0.7159
Protein BRASSINOSTEROID INSENSITIVE 1	O22476	BRI1_ARATH	Arabidopsis thaliana	3	0.7138
Beta-elicitin cryptogein	P15570	ELIB_PHYCR	Phytophthora cryptogea	3	0.7134
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	2	0.7108
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	3	0.7094
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	3	0.7091
Lanosterol synthase	P48449	ERG7_HUMAN	Homo sapiens	3	0.7089
Putative cytochrome P450 120	Q59990	CP120_SYNY3	Synechocystis sp	3	0.7085
Nuclear receptor ROR-gamma	P51449	RORG_HUMAN	Homo sapiens	3	0.7077
Soluble cytochrome b562	P0ABE7	C562_ECOLX	Escherichia coli	2	0.7067
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	3	0.7043
Peroxisome proliferator-activated receptor gamma	P37231	PPARG_HUMAN	Homo sapiens	2	0.7042
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	3	0.7038
Regulatory protein SdiA	P07026	SDIA_ECOLI	Escherichia coli	3	0.7029
Protein BRASSINOSTEROID INSENSITIVE 1	O22476	BRI1_ARATH	Arabidopsis thaliana	3	0.7029
Trichothecene 15-O-acetyltransferase TRI3	Q9C1B7	TRI3_FUSSP	Fusarium sporotrichioides	3	0.7029
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	2	0.7021
Protein BRASSINOSTEROID INSENSITIVE 1	O22476	BRI1_ARATH	Arabidopsis thaliana	3	0.7012
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7005

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