Nanonorcaryophyllene B

Details

• Internal ID: 3820996d-3039-47e7-88f9-a9ea328ca2d6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,6S,9R,10S)-10-hydroxy-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one
• InChI: InChI=1S/C14H22O2/c1-9-5-7-13(15)10(2)4-6-12-11(9)8-14(12,3)16/h10-12,16H,1,4-8H2,2-3H3/t10-,11-,12+,14-/m0/s1
• InChI Key: SNRJRYXYMKILLJ-FMSGJZPZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL508889
• (1R,6S,9R,10S)-10-hydroxy-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.6794	67.94%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6217	62.17%
OATP2B1 inhibitior	-	0.8471	84.71%
OATP1B1 inhibitior	-	0.4287	42.87%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.8083	80.83%
P-glycoprotein inhibitior	-	0.9400	94.00%
P-glycoprotein substrate	-	0.8765	87.65%
CYP3A4 substrate	+	0.5965	59.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8074	80.74%
CYP3A4 inhibition	-	0.6105	61.05%
CYP2C9 inhibition	-	0.8737	87.37%
CYP2C19 inhibition	-	0.7297	72.97%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	-	0.6954	69.54%
CYP2C8 inhibition	-	0.8796	87.96%
CYP inhibitory promiscuity	-	0.9544	95.44%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4988	49.88%
Eye corrosion	-	0.9715	97.15%
Eye irritation	+	0.7039	70.39%
Skin irritation	+	0.6013	60.13%
Skin corrosion	-	0.9429	94.29%
Ames mutagenesis	-	0.7528	75.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.6594	65.94%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6783	67.83%
skin sensitisation	+	0.6168	61.68%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7122	71.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5526	55.26%
Acute Oral Toxicity (c)	III	0.7659	76.59%
Estrogen receptor binding	-	0.8651	86.51%
Androgen receptor binding	-	0.6778	67.78%
Thyroid receptor binding	-	0.5940	59.40%
Glucocorticoid receptor binding	+	0.6059	60.59%
Aromatase binding	-	0.7302	73.02%
PPAR gamma	-	0.8291	82.91%
Honey bee toxicity	-	0.8907	89.07%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9706	97.06%

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	93.20%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.91%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.81%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.38%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.18%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.94%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.70%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.35%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.29%	93.03%
CHEMBL1871	P10275	Androgen Receptor	82.00%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.94%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.77%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.21%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11218327
• LOTUS: LTS0103901
• wikiData: Q105256645