[11-(Hydroxymethyl)-7,11-dimethyl-3-bicyclo[8.1.0]undeca-2,6-dienyl]methanol

Details

• Internal ID: 2e90b82b-61fa-41cd-b21f-fd10d5ba3711
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: [11-(hydroxymethyl)-7,11-dimethyl-3-bicyclo[8.1.0]undeca-2,6-dienyl]methanol
• InChI: InChI=1S/C15H24O2/c1-11-4-3-5-12(9-16)8-14-13(7-6-11)15(14,2)10-17/h4,8,13-14,16-17H,3,5-7,9-10H2,1-2H3
• InChI Key: DCQFUTANYUEHLR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	+	0.9129	91.29%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.7303	73.03%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9443	94.43%
OATP1B3 inhibitior	+	0.9257	92.57%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7093	70.93%
BSEP inhibitior	-	0.5971	59.71%
P-glycoprotein inhibitior	-	0.9315	93.15%
P-glycoprotein substrate	-	0.8676	86.76%
CYP3A4 substrate	+	0.5345	53.45%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.7440	74.40%
CYP2C9 inhibition	-	0.6987	69.87%
CYP2C19 inhibition	-	0.7213	72.13%
CYP2D6 inhibition	-	0.8869	88.69%
CYP1A2 inhibition	-	0.7120	71.20%
CYP2C8 inhibition	-	0.6708	67.08%
CYP inhibitory promiscuity	-	0.7973	79.73%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5903	59.03%
Eye corrosion	-	0.8757	87.57%
Eye irritation	-	0.8535	85.35%
Skin irritation	-	0.8020	80.20%
Skin corrosion	-	0.9701	97.01%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6205	62.05%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5800	58.00%
skin sensitisation	+	0.6238	62.38%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5928	59.28%
Acute Oral Toxicity (c)	III	0.5198	51.98%
Estrogen receptor binding	-	0.7263	72.63%
Androgen receptor binding	-	0.5816	58.16%
Thyroid receptor binding	-	0.5831	58.31%
Glucocorticoid receptor binding	-	0.4677	46.77%
Aromatase binding	-	0.7797	77.97%
PPAR gamma	-	0.7407	74.07%
Honey bee toxicity	-	0.9394	93.94%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9471	94.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.88%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.85%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.26%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.82%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.77%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.28%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.05%	90.00%
CHEMBL1871	P10275	Androgen Receptor	82.65%	96.43%
CHEMBL2581	P07339	Cathepsin D	81.58%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.81%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.62%	89.05%

Plants that contains it

• Guatteria guianensis

Cross-Links

• PubChem: 162877918
• LOTUS: LTS0046621
• wikiData: Q104975777