Dihydrosterepolide

Details

• Internal ID: 495cb6e0-7fc9-4342-912a-b88c8471ad98
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (1S,2R,9S)-2-(hydroxymethyl)-5,5-dimethyl-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-3(7)-ene-4,10-dione
• SMILES (Canonical): CC1(CC2=C(C1=O)C(C34CC3(C2)C(=O)OC4)CO)C
• SMILES (Isomeric): CC1(CC2=C(C1=O)[C@@H]([C@@]34C[C@]3(C2)C(=O)OC4)CO)C
• InChI: InChI=1S/C15H18O4/c1-13(2)3-8-4-14-6-15(14,7-19-12(14)18)9(5-16)10(8)11(13)17/h9,16H,3-7H2,1-2H3/t9-,14+,15-/m0/s1
• InChI Key: FZFAOIGNQUPNIV-AMFBXLIHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.23
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9508	95.08%
Caco-2	+	0.6343	63.43%
Blood Brain Barrier	+	0.5839	58.39%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7961	79.61%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.8760	87.60%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8031	80.31%
P-glycoprotein inhibitior	-	0.9311	93.11%
P-glycoprotein substrate	-	0.8314	83.14%
CYP3A4 substrate	+	0.5075	50.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8847	88.47%
CYP3A4 inhibition	-	0.6602	66.02%
CYP2C9 inhibition	-	0.7060	70.60%
CYP2C19 inhibition	-	0.7517	75.17%
CYP2D6 inhibition	-	0.9013	90.13%
CYP1A2 inhibition	-	0.7335	73.35%
CYP2C8 inhibition	-	0.8809	88.09%
CYP inhibitory promiscuity	-	0.6455	64.55%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5529	55.29%
Eye corrosion	-	0.9832	98.32%
Eye irritation	+	0.6327	63.27%
Skin irritation	-	0.6678	66.78%
Skin corrosion	-	0.9256	92.56%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6269	62.69%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.7607	76.07%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.9274	92.74%
Acute Oral Toxicity (c)	III	0.5187	51.87%
Estrogen receptor binding	+	0.6264	62.64%
Androgen receptor binding	+	0.6399	63.99%
Thyroid receptor binding	-	0.6292	62.92%
Glucocorticoid receptor binding	-	0.6221	62.21%
Aromatase binding	-	0.5460	54.60%
PPAR gamma	-	0.6081	60.81%
Honey bee toxicity	-	0.8997	89.97%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9918	99.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.63%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.48%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.10%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.43%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.25%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.05%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.95%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.37%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.20%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.14%	96.95%
CHEMBL230	P35354	Cyclooxygenase-2	80.05%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586710
• LOTUS: LTS0131036
• wikiData: Q77512739