8,9-Dihydroxy-9-(hydroxymethyl)-2,2,6-trimethyl-7-oxatricyclo[6.3.1.01,6]dodecan-5-one

Details

• Internal ID: 2e449e0c-56cd-4884-97db-857326b7972e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: 8,9-dihydroxy-9-(hydroxymethyl)-2,2,6-trimethyl-7-oxatricyclo[6.3.1.01,6]dodecan-5-one
• InChI: InChI=1S/C15H24O5/c1-11(2)5-4-10(17)12(3)13(11)6-7-14(18,9-16)15(19,8-13)20-12/h16,18-19H,4-9H2,1-3H3
• InChI Key: SUNJLQQYZDLSRI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₅
• Molecular Weight: 284.35 g/mol
• Exact Mass: 284.16237386 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.75
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8839	88.39%
Caco-2	+	0.6895	68.95%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7037	70.37%
OATP2B1 inhibitior	-	0.8462	84.62%
OATP1B1 inhibitior	+	0.9290	92.90%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6859	68.59%
BSEP inhibitior	-	0.7635	76.35%
P-glycoprotein inhibitior	-	0.9428	94.28%
P-glycoprotein substrate	-	0.9002	90.02%
CYP3A4 substrate	+	0.5522	55.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8376	83.76%
CYP3A4 inhibition	-	0.7874	78.74%
CYP2C9 inhibition	-	0.7713	77.13%
CYP2C19 inhibition	-	0.8470	84.70%
CYP2D6 inhibition	-	0.9586	95.86%
CYP1A2 inhibition	-	0.8622	86.22%
CYP2C8 inhibition	-	0.9082	90.82%
CYP inhibitory promiscuity	-	0.9577	95.77%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6711	67.11%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.6580	65.80%
Skin irritation	-	0.5824	58.24%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7814	78.14%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5159	51.59%
skin sensitisation	-	0.9053	90.53%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7618	76.18%
Acute Oral Toxicity (c)	III	0.4975	49.75%
Estrogen receptor binding	+	0.5646	56.46%
Androgen receptor binding	+	0.6489	64.89%
Thyroid receptor binding	-	0.5700	57.00%
Glucocorticoid receptor binding	+	0.5553	55.53%
Aromatase binding	+	0.7193	71.93%
PPAR gamma	-	0.7196	71.96%
Honey bee toxicity	-	0.9718	97.18%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9425	94.25%

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	91.16%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.93%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.43%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.56%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.04%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.51%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.50%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	83.82%	94.75%
CHEMBL2039	P27338	Monoamine oxidase B	81.99%	92.51%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162815211
• LOTUS: LTS0124796
• wikiData: Q104197665