Cyclomarinone

Details

• Internal ID: 95523de2-072e-41fd-ae05-290d87b489b2
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one
• SMILES (Canonical): CC1=C(C=C2C(=O)CC(C2=C1OC)O)O
• SMILES (Isomeric): CC1=C(C=C2C(=O)CC(C2=C1OC)O)O
• InChI: InChI=1S/C11H12O4/c1-5-7(12)3-6-8(13)4-9(14)10(6)11(5)15-2/h3,9,12,14H,4H2,1-2H3
• InChI Key: ZRVBCQIYHYRHIB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL2335705

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.5216	52.16%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8049	80.49%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.9761	97.61%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9637	96.37%
P-glycoprotein inhibitior	-	0.9409	94.09%
P-glycoprotein substrate	-	0.9273	92.73%
CYP3A4 substrate	-	0.5293	52.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7178	71.78%
CYP3A4 inhibition	-	0.7897	78.97%
CYP2C9 inhibition	-	0.8708	87.08%
CYP2C19 inhibition	-	0.5502	55.02%
CYP2D6 inhibition	-	0.8558	85.58%
CYP1A2 inhibition	+	0.8073	80.73%
CYP2C8 inhibition	-	0.8695	86.95%
CYP inhibitory promiscuity	-	0.8049	80.49%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8213	82.13%
Carcinogenicity (trinary)	Non-required	0.5833	58.33%
Eye corrosion	-	0.9169	91.69%
Eye irritation	+	0.8725	87.25%
Skin irritation	+	0.5164	51.64%
Skin corrosion	-	0.9535	95.35%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7024	70.24%
Micronuclear	+	0.6418	64.18%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.7650	76.50%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7118	71.18%
Acute Oral Toxicity (c)	III	0.5120	51.20%
Estrogen receptor binding	-	0.6383	63.83%
Androgen receptor binding	-	0.6601	66.01%
Thyroid receptor binding	-	0.7251	72.51%
Glucocorticoid receptor binding	-	0.6307	63.07%
Aromatase binding	-	0.8465	84.65%
PPAR gamma	-	0.6816	68.16%
Honey bee toxicity	-	0.9117	91.17%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7481	74.81%

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	96.03%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.95%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	90.14%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.23%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.71%	99.15%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.40%	93.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.88%	94.00%
CHEMBL2535	P11166	Glucose transporter	84.80%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.01%	89.00%
CHEMBL4208	P20618	Proteasome component C5	83.88%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.76%	90.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.72%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.10%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.93%	86.33%
CHEMBL2056	P21728	Dopamine D1 receptor	80.22%	91.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71658645
• LOTUS: LTS0007595
• wikiData: Q77385712