(1S,2R,4S,5R)-3,3-Dimethyl-5-hydroxybicyclo[2.2.1]heptane-2-methanol

Details

• Internal ID: 001366bf-6071-48b9-9d77-31e4f8aecada
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,2R,4S,5R)-5-(hydroxymethyl)-6,6-dimethylbicyclo[2.2.1]heptan-2-ol
• SMILES (Canonical): CC1(C2CC(C1CO)CC2O)C
• SMILES (Isomeric): CC1([C@@H]2C[C@H]([C@H]1CO)C[C@H]2O)C
• InChI: InChI=1S/C10H18O2/c1-10(2)7-3-6(4-9(7)12)8(10)5-11/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8+,9+/m0/s1
• InChI Key: AQVNARNOWAOMFF-JQCXWYLXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.02
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	-	0.6613	66.13%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5427	54.27%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.9409	94.09%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9426	94.26%
P-glycoprotein inhibitior	-	0.9786	97.86%
P-glycoprotein substrate	-	0.8790	87.90%
CYP3A4 substrate	-	0.5266	52.66%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.7516	75.16%
CYP3A4 inhibition	-	0.9406	94.06%
CYP2C9 inhibition	-	0.9040	90.40%
CYP2C19 inhibition	-	0.8701	87.01%
CYP2D6 inhibition	-	0.9464	94.64%
CYP1A2 inhibition	-	0.7852	78.52%
CYP2C8 inhibition	-	0.9671	96.71%
CYP inhibitory promiscuity	-	0.9269	92.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8713	87.13%
Carcinogenicity (trinary)	Non-required	0.7028	70.28%
Eye corrosion	-	0.9570	95.70%
Eye irritation	+	0.7498	74.98%
Skin irritation	-	0.7275	72.75%
Skin corrosion	-	0.9459	94.59%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6555	65.55%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5073	50.73%
skin sensitisation	+	0.5091	50.91%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.4641	46.41%
Acute Oral Toxicity (c)	III	0.8072	80.72%
Estrogen receptor binding	-	0.7361	73.61%
Androgen receptor binding	-	0.6647	66.47%
Thyroid receptor binding	-	0.7641	76.41%
Glucocorticoid receptor binding	-	0.6450	64.50%
Aromatase binding	-	0.8359	83.59%
PPAR gamma	-	0.8436	84.36%
Honey bee toxicity	-	0.8322	83.22%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.7247	72.47%

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	96.40%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.04%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	91.76%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	91.44%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.94%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	85.70%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.17%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.17%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.14%	96.61%
CHEMBL206	P03372	Estrogen receptor alpha	80.75%	97.64%
CHEMBL299	P17252	Protein kinase C alpha	80.65%	98.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.24%	100.00%

Plants that contains it

• Ageratina adenophora
• Croton tiglium

Cross-Links

• PubChem: 102039329
• NPASS: NPC187854
• LOTUS: LTS0178335
• wikiData: Q104917107