(1R,2R,4R,7S)-1,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-2-ol

Details

• Internal ID: 6d7a0d6f-e6be-437d-8c05-886e38ab3aac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2R,4R,7S)-1,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-2-ol
• SMILES (Canonical): CC(=CCCC1(C2CCC1(C(C2)O)C)C)C
• SMILES (Isomeric): CC(=CCC[C@]1([C@@H]2CC[C@]1([C@@H](C2)O)C)C)C
• InChI: InChI=1S/C15H26O/c1-11(2)6-5-8-14(3)12-7-9-15(14,4)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,14+,15+/m1/s1
• InChI Key: SGAYOTORECIFCJ-KBXIAJHMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.8988	89.88%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5110	51.10%
OATP2B1 inhibitior	-	0.8472	84.72%
OATP1B1 inhibitior	+	0.8995	89.95%
OATP1B3 inhibitior	+	0.9244	92.44%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6651	66.51%
P-glycoprotein inhibitior	-	0.9667	96.67%
P-glycoprotein substrate	-	0.8764	87.64%
CYP3A4 substrate	+	0.5781	57.81%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7415	74.15%
CYP3A4 inhibition	-	0.8657	86.57%
CYP2C9 inhibition	-	0.8660	86.60%
CYP2C19 inhibition	-	0.8692	86.92%
CYP2D6 inhibition	-	0.9536	95.36%
CYP1A2 inhibition	-	0.8909	89.09%
CYP2C8 inhibition	-	0.8622	86.22%
CYP inhibitory promiscuity	-	0.7571	75.71%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6199	61.99%
Eye corrosion	-	0.9765	97.65%
Eye irritation	+	0.7637	76.37%
Skin irritation	+	0.7395	73.95%
Skin corrosion	-	0.9503	95.03%
Ames mutagenesis	-	0.9254	92.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6006	60.06%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5680	56.80%
skin sensitisation	+	0.7566	75.66%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8143	81.43%
Estrogen receptor binding	-	0.5792	57.92%
Androgen receptor binding	-	0.6334	63.34%
Thyroid receptor binding	-	0.5885	58.85%
Glucocorticoid receptor binding	-	0.6194	61.94%
Aromatase binding	-	0.7937	79.37%
PPAR gamma	-	0.5097	50.97%
Honey bee toxicity	-	0.8121	81.21%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9731	97.31%

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	93.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.39%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.89%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.81%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.23%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.96%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.44%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	83.32%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	82.55%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.03%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.77%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.47%	97.50%

Plants that contains it

• Verbesina rupestris

Cross-Links

• PubChem: 97041900
• LOTUS: LTS0233485
• wikiData: Q105252207