CID 10332155

Details

• Internal ID: 997a027b-6397-4e16-92bb-9e6e0a3c065a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 3-hydroxy-5,7,7-trimethyl-6,8-dihydro-1H-cyclopenta[g]isochromen-4-one
• SMILES (Canonical): CC1=C2CC(CC2=CC3=C1C(=O)C(OC3)O)(C)C
• SMILES (Isomeric): CC1=C2CC(CC2=CC3=C1C(=O)C(OC3)O)(C)C
• InChI: InChI=1S/C15H18O3/c1-8-11-6-15(2,3)5-9(11)4-10-7-18-14(17)13(16)12(8)10/h4,14,17H,5-7H2,1-3H3
• InChI Key: RNAVBXVJELHVEM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 3
• 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	+	0.9925	99.25%
Caco-2	+	0.8834	88.34%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8181	81.81%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9329	93.29%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7871	78.71%
P-glycoprotein inhibitior	-	0.9142	91.42%
P-glycoprotein substrate	-	0.8648	86.48%
CYP3A4 substrate	+	0.5802	58.02%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.8343	83.43%
CYP3A4 inhibition	-	0.6904	69.04%
CYP2C9 inhibition	-	0.5811	58.11%
CYP2C19 inhibition	-	0.6111	61.11%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	+	0.5750	57.50%
CYP2C8 inhibition	-	0.9018	90.18%
CYP inhibitory promiscuity	-	0.8949	89.49%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6763	67.63%
Eye corrosion	-	0.9902	99.02%
Eye irritation	+	0.5746	57.46%
Skin irritation	-	0.7642	76.42%
Skin corrosion	-	0.9560	95.60%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7146	71.46%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8043	80.43%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5686	56.86%
Acute Oral Toxicity (c)	III	0.5696	56.96%
Estrogen receptor binding	-	0.7255	72.55%
Androgen receptor binding	+	0.5252	52.52%
Thyroid receptor binding	+	0.5976	59.76%
Glucocorticoid receptor binding	-	0.4661	46.61%
Aromatase binding	-	0.8015	80.15%
PPAR gamma	+	0.6110	61.10%
Honey bee toxicity	-	0.9239	92.39%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9938	99.38%

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	95.97%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.67%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.15%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.00%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.57%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.36%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.80%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.75%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.13%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.77%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.06%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10332155
• LOTUS: LTS0056145
• wikiData: Q77491895