[(1S,2R,5R,6R,7S,8R,10R,12R)-2,10-dihydroxy-5,6,12-trimethyl-11-oxo-8-tricyclo[5.3.2.01,6]dodecanyl] acetate

Details

• Internal ID: 555de150-bd08-4459-8d7b-c26f247ca8ba
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: [(1S,2R,5R,6R,7S,8R,10R,12R)-2,10-dihydroxy-5,6,12-trimethyl-11-oxo-8-tricyclo[5.3.2.01,6]dodecanyl] acetate
• InChI: InChI=1S/C17H26O5/c1-8-5-6-12(19)17-13(20)7-11(22-10(3)18)14(16(8,17)4)9(2)15(17)21/h8-9,11-14,19-20H,5-7H2,1-4H3/t8-,9-,11-,12-,13-,14-,16-,17-/m1/s1
• InChI Key: UKUYLOHEMULLIM-IJENMUMWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₅
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.17802393 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.30
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9564	95.64%
Caco-2	+	0.6468	64.68%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6428	64.28%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9164	91.64%
OATP1B3 inhibitior	+	0.8917	89.17%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8571	85.71%
BSEP inhibitior	-	0.7607	76.07%
P-glycoprotein inhibitior	-	0.8505	85.05%
P-glycoprotein substrate	-	0.6683	66.83%
CYP3A4 substrate	+	0.6424	64.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8277	82.77%
CYP3A4 inhibition	-	0.8440	84.40%
CYP2C9 inhibition	-	0.7956	79.56%
CYP2C19 inhibition	-	0.8712	87.12%
CYP2D6 inhibition	-	0.9656	96.56%
CYP1A2 inhibition	-	0.6878	68.78%
CYP2C8 inhibition	-	0.8631	86.31%
CYP inhibitory promiscuity	-	0.9739	97.39%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6667	66.67%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9414	94.14%
Skin irritation	+	0.5790	57.90%
Skin corrosion	-	0.8616	86.16%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5690	56.90%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5374	53.74%
skin sensitisation	-	0.8700	87.00%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.6564	65.64%
Acute Oral Toxicity (c)	II	0.3341	33.41%
Estrogen receptor binding	+	0.8153	81.53%
Androgen receptor binding	+	0.5838	58.38%
Thyroid receptor binding	+	0.6830	68.30%
Glucocorticoid receptor binding	-	0.5886	58.86%
Aromatase binding	-	0.7084	70.84%
PPAR gamma	-	0.5999	59.99%
Honey bee toxicity	-	0.8118	81.18%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9692	96.92%

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	96.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.58%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	89.44%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.11%	96.77%
CHEMBL2581	P07339	Cathepsin D	85.95%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	84.11%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.06%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.02%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.62%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.99%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.39%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.17%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.30%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162882467
• LOTUS: LTS0051912
• wikiData: Q105274919