12-Hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione

Details

• Internal ID: 24f68311-f5f8-4af0-9956-db83b3a19be9
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
• InChI: InChI=1S/C16H18O6/c1-14-4-7(17)5-15(2)11(14)10(21-13(15)19)12-16(22-12)6-20-9(18)3-8(14)16/h3,7,10-12,17H,4-6H2,1-2H3
• InChI Key: JOSOPKAOCNWFFZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₆
• Molecular Weight: 306.31 g/mol
• Exact Mass: 306.11033829 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.33
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9815	98.15%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.7089	70.89%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7627	76.27%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9159	91.59%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8822	88.22%
P-glycoprotein inhibitior	-	0.7865	78.65%
P-glycoprotein substrate	-	0.5247	52.47%
CYP3A4 substrate	+	0.5755	57.55%
CYP2C9 substrate	-	0.8083	80.83%
CYP2D6 substrate	-	0.8695	86.95%
CYP3A4 inhibition	-	0.6919	69.19%
CYP2C9 inhibition	-	0.8731	87.31%
CYP2C19 inhibition	-	0.9059	90.59%
CYP2D6 inhibition	-	0.9300	93.00%
CYP1A2 inhibition	-	0.8802	88.02%
CYP2C8 inhibition	-	0.8632	86.32%
CYP inhibitory promiscuity	-	0.9449	94.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4711	47.11%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9837	98.37%
Skin irritation	-	0.6082	60.82%
Skin corrosion	-	0.9082	90.82%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8859	88.59%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5603	56.03%
skin sensitisation	-	0.7714	77.14%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.7217	72.17%
Acute Oral Toxicity (c)	I	0.4354	43.54%
Estrogen receptor binding	+	0.8254	82.54%
Androgen receptor binding	+	0.6840	68.40%
Thyroid receptor binding	+	0.5338	53.38%
Glucocorticoid receptor binding	+	0.6776	67.76%
Aromatase binding	-	0.4890	48.90%
PPAR gamma	+	0.6915	69.15%
Honey bee toxicity	-	0.8055	80.55%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9293	92.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.02%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.06%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.00%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	88.58%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.44%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.09%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.36%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.80%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	83.59%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.62%	85.14%
CHEMBL2581	P07339	Cathepsin D	82.51%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.38%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75082598
• LOTUS: LTS0061298
• wikiData: Q104169735