9-Hydroxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.04,8]tridecan-13-one

Details

• Internal ID: 5db4634c-4e81-493e-9573-f8eaa7e5965d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 9-hydroxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.04,8]tridecan-13-one
• SMILES (Canonical): CC1(CC2C(C1)C3(CC34C(C2O)COC4=O)C)C
• SMILES (Isomeric): CC1(CC2C(C1)C3(CC34C(C2O)COC4=O)C)C
• InChI: InChI=1S/C15H22O3/c1-13(2)4-8-9(5-13)14(3)7-15(14)10(11(8)16)6-18-12(15)17/h8-11,16H,4-7H2,1-3H3
• InChI Key: GIYXKTDZFZCXEQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.98
• 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	+	0.9900	99.00%
Caco-2	+	0.7602	76.02%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6345	63.45%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.9339	93.39%
OATP1B3 inhibitior	+	0.9258	92.58%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7426	74.26%
P-glycoprotein inhibitior	-	0.9046	90.46%
P-glycoprotein substrate	-	0.8940	89.40%
CYP3A4 substrate	+	0.5280	52.80%
CYP2C9 substrate	-	0.7853	78.53%
CYP2D6 substrate	-	0.7667	76.67%
CYP3A4 inhibition	-	0.8818	88.18%
CYP2C9 inhibition	-	0.6006	60.06%
CYP2C19 inhibition	-	0.6550	65.50%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.6948	69.48%
CYP2C8 inhibition	-	0.9095	90.95%
CYP inhibitory promiscuity	-	0.9316	93.16%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6199	61.99%
Eye corrosion	-	0.9641	96.41%
Eye irritation	-	0.9026	90.26%
Skin irritation	-	0.7529	75.29%
Skin corrosion	-	0.9429	94.29%
Ames mutagenesis	+	0.5730	57.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.6672	66.72%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.7446	74.46%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.7462	74.62%
Acute Oral Toxicity (c)	III	0.4550	45.50%
Estrogen receptor binding	+	0.5329	53.29%
Androgen receptor binding	+	0.6704	67.04%
Thyroid receptor binding	-	0.5432	54.32%
Glucocorticoid receptor binding	-	0.4862	48.62%
Aromatase binding	-	0.5284	52.84%
PPAR gamma	-	0.7603	76.03%
Honey bee toxicity	-	0.8565	85.65%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9773	97.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.93%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.71%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.68%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.10%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.00%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.11%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.07%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.03%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.87%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.44%	89.34%
CHEMBL2581	P07339	Cathepsin D	82.66%	98.95%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.64%	85.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.03%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73240724
• LOTUS: LTS0260760
• wikiData: Q104167210