(1R,2S,9S,10S)-1,5,8,8-tetramethylbicyclo[8.1.0]undec-5-ene-2,9-diol

Details

• Internal ID: 34b0122d-d846-45d7-9b7a-47fe9a1d13a8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1R,2S,9S,10S)-1,5,8,8-tetramethylbicyclo[8.1.0]undec-5-ene-2,9-diol
• InChI: InChI=1S/C15H26O2/c1-10-5-6-12(16)15(4)9-11(15)13(17)14(2,3)8-7-10/h7,11-13,16-17H,5-6,8-9H2,1-4H3/t11-,12+,13+,15-/m1/s1
• InChI Key: RKDPETZBSSPSSM-UKTARXLSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 2
• 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	+	0.9957	99.57%
Caco-2	+	0.7768	77.68%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4953	49.53%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.9607	96.07%
OATP1B3 inhibitior	+	0.9697	96.97%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7417	74.17%
P-glycoprotein inhibitior	-	0.9363	93.63%
P-glycoprotein substrate	-	0.8896	88.96%
CYP3A4 substrate	+	0.5603	56.03%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.7118	71.18%
CYP2C9 inhibition	-	0.8149	81.49%
CYP2C19 inhibition	-	0.7322	73.22%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.5804	58.04%
CYP2C8 inhibition	-	0.7965	79.65%
CYP inhibitory promiscuity	-	0.8207	82.07%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5904	59.04%
Eye corrosion	-	0.9763	97.63%
Eye irritation	-	0.7356	73.56%
Skin irritation	+	0.5992	59.92%
Skin corrosion	-	0.9561	95.61%
Ames mutagenesis	-	0.7978	79.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5120	51.20%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.6534	65.34%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7251	72.51%
Acute Oral Toxicity (c)	III	0.7471	74.71%
Estrogen receptor binding	-	0.7049	70.49%
Androgen receptor binding	-	0.6504	65.04%
Thyroid receptor binding	+	0.5473	54.73%
Glucocorticoid receptor binding	+	0.7250	72.50%
Aromatase binding	-	0.5156	51.56%
PPAR gamma	-	0.7745	77.45%
Honey bee toxicity	-	0.9307	93.07%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9436	94.36%

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	93.46%	96.09%
CHEMBL1871	P10275	Androgen Receptor	91.80%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.68%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.93%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.37%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.29%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.71%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.08%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	82.83%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.42%	95.89%

Plants that contains it

• Cyperus longus

Cross-Links

• PubChem: 163081878
• LOTUS: LTS0267123
• wikiData: Q105238329