(1S,2R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptan-2-ol

Details

• Internal ID: c47bef37-ca77-45da-bc33-56f7b6b1895a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,2R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptan-2-ol
• SMILES (Canonical): CC1CCC2C(C1O)C2(C)C
• SMILES (Isomeric): CC1CC[C@@H]2[C@H]([C@@H]1O)C2(C)C
• InChI: InChI=1S/C10H18O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h6-9,11H,4-5H2,1-3H3/t6?,7-,8-,9-/m1/s1
• InChI Key: RPPLFPVIBFQGJC-FUZJYRNYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O
• Molecular Weight: 154.25 g/mol
• Exact Mass: 154.135765193 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9875	98.75%
Caco-2	-	0.6176	61.76%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5633	56.33%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9512	95.12%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9729	97.29%
P-glycoprotein inhibitior	-	0.9621	96.21%
P-glycoprotein substrate	-	0.9314	93.14%
CYP3A4 substrate	-	0.5057	50.57%
CYP2C9 substrate	-	0.5774	57.74%
CYP2D6 substrate	-	0.6695	66.95%
CYP3A4 inhibition	-	0.8572	85.72%
CYP2C9 inhibition	-	0.7013	70.13%
CYP2C19 inhibition	-	0.8305	83.05%
CYP2D6 inhibition	-	0.9274	92.74%
CYP1A2 inhibition	-	0.6090	60.90%
CYP2C8 inhibition	-	0.9015	90.15%
CYP inhibitory promiscuity	-	0.9299	92.99%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6391	63.91%
Eye corrosion	-	0.7717	77.17%
Eye irritation	+	0.9071	90.71%
Skin irritation	+	0.7351	73.51%
Skin corrosion	-	0.6456	64.56%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6385	63.85%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	+	0.6994	69.94%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5061	50.61%
Acute Oral Toxicity (c)	III	0.7521	75.21%
Estrogen receptor binding	-	0.7911	79.11%
Androgen receptor binding	-	0.6818	68.18%
Thyroid receptor binding	-	0.7778	77.78%
Glucocorticoid receptor binding	-	0.8378	83.78%
Aromatase binding	-	0.8817	88.17%
PPAR gamma	-	0.8047	80.47%
Honey bee toxicity	-	0.8619	86.19%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8699	86.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.19%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	87.85%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.50%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.71%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.32%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.76%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	85.64%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.52%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.60%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.43%	97.25%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 11286583
• NPASS: NPC276417