(1R,3S,5R,6R)-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptane-3,6-diol

Details

• Internal ID: 2003b627-4d5a-40e7-9ef3-8fbafcdc29b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1R,3S,5R,6R)-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptane-3,6-diol
• SMILES (Canonical): CC1(C2CC(C(=C)C1C2O)O)C
• SMILES (Isomeric): CC1([C@H]2C[C@@H](C(=C)[C@@H]1[C@@H]2O)O)C
• InChI: InChI=1S/C10H16O2/c1-5-7(11)4-6-9(12)8(5)10(6,2)3/h6-9,11-12H,1,4H2,2-3H3/t6-,7-,8+,9+/m0/s1
• InChI Key: IKEKCZRHLOUEEH-RBXMUDONSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.94
• 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	+	0.9968	99.68%
Caco-2	-	0.8140	81.40%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5902	59.02%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9382	93.82%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9774	97.74%
P-glycoprotein inhibitior	-	0.9649	96.49%
P-glycoprotein substrate	-	0.8668	86.68%
CYP3A4 substrate	-	0.5121	51.21%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7558	75.58%
CYP3A4 inhibition	-	0.7359	73.59%
CYP2C9 inhibition	-	0.8113	81.13%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8846	88.46%
CYP1A2 inhibition	-	0.8502	85.02%
CYP2C8 inhibition	-	0.9283	92.83%
CYP inhibitory promiscuity	-	0.6840	68.40%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8513	85.13%
Carcinogenicity (trinary)	Non-required	0.5971	59.71%
Eye corrosion	-	0.9712	97.12%
Eye irritation	+	0.7884	78.84%
Skin irritation	-	0.6214	62.14%
Skin corrosion	-	0.8133	81.33%
Ames mutagenesis	-	0.7328	73.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5534	55.34%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5577	55.77%
skin sensitisation	+	0.7989	79.89%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7273	72.73%
Estrogen receptor binding	-	0.7303	73.03%
Androgen receptor binding	-	0.6544	65.44%
Thyroid receptor binding	-	0.6878	68.78%
Glucocorticoid receptor binding	-	0.7344	73.44%
Aromatase binding	-	0.7795	77.95%
PPAR gamma	-	0.7681	76.81%
Honey bee toxicity	-	0.8155	81.55%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9401	94.01%

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	92.51%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.39%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.00%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.09%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.31%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	81.93%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	81.83%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.50%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.14%	92.94%

Plants that contains it

• Artemisia rutifolia

Cross-Links

• PubChem: 130990874
• LOTUS: LTS0083492
• wikiData: Q105114326