Hypoxyolide B

Details

• Internal ID: 80a3f55e-c09b-4d2a-8313-998b01ccf1c9
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: (3Z,4R,5S,6S,7R)-3-decylidene-4,5,6,7-tetrahydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
• InChI: InChI=1S/C18H28O6/c1-2-3-4-5-6-7-8-9-10-11-12-13(18(23)24-11)15(20)17(22)16(21)14(12)19/h10,14-17,19-22H,2-9H2,1H3/b11-10-/t14-,15-,16+,17+/m1/s1
• InChI Key: ZURJKWSUELFRGO-ZRTBJVCISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₆
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.18858861 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.32
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9720	97.20%
Caco-2	-	0.7187	71.87%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4434	44.34%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9008	90.08%
OATP1B3 inhibitior	+	0.9600	96.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8917	89.17%
P-glycoprotein inhibitior	-	0.8173	81.73%
P-glycoprotein substrate	-	0.8940	89.40%
CYP3A4 substrate	-	0.5363	53.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8601	86.01%
CYP3A4 inhibition	-	0.6767	67.67%
CYP2C9 inhibition	-	0.8058	80.58%
CYP2C19 inhibition	-	0.6860	68.60%
CYP2D6 inhibition	-	0.8648	86.48%
CYP1A2 inhibition	+	0.5633	56.33%
CYP2C8 inhibition	-	0.8437	84.37%
CYP inhibitory promiscuity	-	0.6594	65.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5569	55.69%
Eye corrosion	-	0.9728	97.28%
Eye irritation	-	0.9223	92.23%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9191	91.91%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4144	41.44%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6641	66.41%
skin sensitisation	-	0.7095	70.95%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5636	56.36%
Acute Oral Toxicity (c)	III	0.4255	42.55%
Estrogen receptor binding	+	0.6781	67.81%
Androgen receptor binding	+	0.6332	63.32%
Thyroid receptor binding	+	0.5225	52.25%
Glucocorticoid receptor binding	+	0.6882	68.82%
Aromatase binding	-	0.6543	65.43%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9506	95.06%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7406	74.06%
Fish aquatic toxicity	+	0.9932	99.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.08%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.01%	92.08%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.88%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.55%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.81%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.71%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	85.52%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.51%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.37%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	83.21%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.44%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.36%	96.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.01%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682864
• LOTUS: LTS0100049
• wikiData: Q105384081