Demethylgranulone

Details

• Internal ID: a10bed31-5052-40f0-ae23-a14e4425c7eb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (2aR,3R,4R,6S,7bR)-2a,4-dihydroxy-3,6,7b-trimethyl-1,2,3,4,5,6-hexahydrocyclobuta[g]inden-7-one
• SMILES (Canonical): CC1CC2=C(C1=O)C3(CCC3(C(C2O)C)O)C
• SMILES (Isomeric): C[C@H]1CC2=C(C1=O)[C@]3(CC[C@]3([C@@H]([C@H]2O)C)O)C
• InChI: InChI=1S/C14H20O3/c1-7-6-9-10(11(7)15)13(3)4-5-14(13,17)8(2)12(9)16/h7-8,12,16-17H,4-6H2,1-3H3/t7-,8+,12+,13+,14+/m0/s1
• InChI Key: YEHALDXEWXZEQB-YOLTXAATSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₃
• Molecular Weight: 236.31 g/mol
• Exact Mass: 236.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.7255	72.55%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5792	57.92%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.9403	94.03%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.8499	84.99%
P-glycoprotein inhibitior	-	0.9389	93.89%
P-glycoprotein substrate	-	0.8627	86.27%
CYP3A4 substrate	+	0.5344	53.44%
CYP2C9 substrate	-	0.7198	71.98%
CYP2D6 substrate	-	0.8826	88.26%
CYP3A4 inhibition	-	0.8306	83.06%
CYP2C9 inhibition	-	0.7852	78.52%
CYP2C19 inhibition	-	0.8254	82.54%
CYP2D6 inhibition	-	0.9318	93.18%
CYP1A2 inhibition	-	0.7520	75.20%
CYP2C8 inhibition	-	0.9723	97.23%
CYP inhibitory promiscuity	-	0.8434	84.34%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4471	44.71%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.6982	69.82%
Skin irritation	+	0.6455	64.55%
Skin corrosion	-	0.9159	91.59%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6502	65.02%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5629	56.29%
skin sensitisation	-	0.6644	66.44%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.5767	57.67%
Acute Oral Toxicity (c)	III	0.3265	32.65%
Estrogen receptor binding	-	0.7593	75.93%
Androgen receptor binding	+	0.5198	51.98%
Thyroid receptor binding	-	0.5260	52.60%
Glucocorticoid receptor binding	-	0.6057	60.57%
Aromatase binding	-	0.7646	76.46%
PPAR gamma	-	0.8393	83.93%
Honey bee toxicity	-	0.9184	91.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9357	93.57%

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	92.91%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.48%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.81%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	86.99%	91.49%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.45%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.46%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.17%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.16%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	80.12%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586407
• LOTUS: LTS0148487
• wikiData: Q77505918