4-(Hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol

Details

• Internal ID: e129f3eb-e63a-4da1-9796-873cf4bb1f36
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol
• SMILES (Canonical): CC1(C2CC1C(=CC2O)CO)C
• SMILES (Isomeric): CC1(C2CC1C(=CC2O)CO)C
• InChI: InChI=1S/C10H16O2/c1-10(2)7-4-8(10)9(12)3-6(7)5-11/h3,7-9,11-12H,4-5H2,1-2H3
• InChI Key: UINQEKTYJJUDKB-UHFFFAOYSA-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: 0.30
• Atomic LogP (AlogP): 0.94
• 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	+	0.9920	99.20%
Caco-2	-	0.6803	68.03%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5823	58.23%
OATP2B1 inhibitior	-	0.8460	84.60%
OATP1B1 inhibitior	+	0.8886	88.86%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8093	80.93%
BSEP inhibitior	-	0.9741	97.41%
P-glycoprotein inhibitior	-	0.9814	98.14%
P-glycoprotein substrate	-	0.8725	87.25%
CYP3A4 substrate	-	0.5407	54.07%
CYP2C9 substrate	-	0.8066	80.66%
CYP2D6 substrate	-	0.7690	76.90%
CYP3A4 inhibition	-	0.6984	69.84%
CYP2C9 inhibition	-	0.6414	64.14%
CYP2C19 inhibition	+	0.5051	50.51%
CYP2D6 inhibition	-	0.8258	82.58%
CYP1A2 inhibition	-	0.6767	67.67%
CYP2C8 inhibition	-	0.9570	95.70%
CYP inhibitory promiscuity	+	0.5088	50.88%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8913	89.13%
Carcinogenicity (trinary)	Non-required	0.6034	60.34%
Eye corrosion	-	0.9688	96.88%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7624	76.24%
Skin corrosion	-	0.9143	91.43%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5407	54.07%
Micronuclear	-	0.8051	80.51%
Hepatotoxicity	+	0.5636	56.36%
skin sensitisation	+	0.5295	52.95%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7225	72.25%
Acute Oral Toxicity (c)	III	0.7648	76.48%
Estrogen receptor binding	-	0.8524	85.24%
Androgen receptor binding	-	0.7280	72.80%
Thyroid receptor binding	-	0.8448	84.48%
Glucocorticoid receptor binding	-	0.6911	69.11%
Aromatase binding	-	0.8942	89.42%
PPAR gamma	-	0.8674	86.74%
Honey bee toxicity	-	0.8975	89.75%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9457	94.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2996	Q05655	Protein kinase C delta	95.57%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.47%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.43%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	84.31%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.60%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.17%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	80.45%	83.82%

Plants that contains it

• Artemisia ludoviciana

Cross-Links

• PubChem: 14829019
• LOTUS: LTS0262969
• wikiData: Q105273491