Tuberculariol D

Details

• Internal ID: f318b6d0-30e2-416b-8d28-eb2084c16e24
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1R,2R,5S,6R,7S,8S,9S)-1,5,8,9-tetramethyl-12-oxatricyclo[6.3.1.02,6]dodecane-5,7-diol
• InChI: InChI=1S/C15H26O3/c1-9-5-8-14(3)10-6-7-13(2,17)11(10)12(16)15(9,4)18-14/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11+,12-,13-,14+,15-/m0/s1
• InChI Key: PIYWHRNORFKMHX-JTGSROGXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.10
• 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	+	0.9519	95.19%
Caco-2	+	0.6904	69.04%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Lysosomes	0.5049	50.49%
OATP2B1 inhibitior	-	0.8480	84.80%
OATP1B1 inhibitior	+	0.9378	93.78%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8785	87.85%
P-glycoprotein inhibitior	-	0.9081	90.81%
P-glycoprotein substrate	-	0.8223	82.23%
CYP3A4 substrate	+	0.5729	57.29%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.7242	72.42%
CYP3A4 inhibition	-	0.9040	90.40%
CYP2C9 inhibition	-	0.8494	84.94%
CYP2C19 inhibition	-	0.8409	84.09%
CYP2D6 inhibition	-	0.9555	95.55%
CYP1A2 inhibition	-	0.6171	61.71%
CYP2C8 inhibition	-	0.8602	86.02%
CYP inhibitory promiscuity	-	0.9485	94.85%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6181	61.81%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.7714	77.14%
Skin irritation	+	0.4893	48.93%
Skin corrosion	-	0.8828	88.28%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6277	62.77%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5168	51.68%
skin sensitisation	-	0.8313	83.13%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.5694	56.94%
Acute Oral Toxicity (c)	III	0.4314	43.14%
Estrogen receptor binding	-	0.5454	54.54%
Androgen receptor binding	-	0.5366	53.66%
Thyroid receptor binding	+	0.6402	64.02%
Glucocorticoid receptor binding	-	0.5287	52.87%
Aromatase binding	-	0.5614	56.14%
PPAR gamma	-	0.7123	71.23%
Honey bee toxicity	-	0.9300	93.00%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6411	64.11%
Fish aquatic toxicity	+	0.7165	71.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.68%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.87%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.00%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.12%	92.94%
CHEMBL2996	Q05655	Protein kinase C delta	87.98%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	84.57%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.34%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.72%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.97%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.64%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	81.36%	83.82%
CHEMBL1871	P10275	Androgen Receptor	80.66%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585538
• LOTUS: LTS0008506
• wikiData: Q77424751