(1S,2S,6R,8R,10S)-5,5,11,11-tetramethyltetracyclo[6.2.1.01,6.06,10]undecan-2-ol

Details

• Internal ID: 0e35c21f-db3d-4b8a-99ce-87a3bd1f7cd2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,2S,6R,8R,10S)-5,5,11,11-tetramethyltetracyclo[6.2.1.01,6.06,10]undecan-2-ol
• SMILES (Canonical): CC1(CCC(C23C14C2CC(C4)C3(C)C)O)C
• SMILES (Isomeric): CC1(CC[C@@H]([C@@]23[C@]14[C@@H]2C[C@H](C4)C3(C)C)O)C
• InChI: InChI=1S/C15H24O/c1-12(2)6-5-11(16)15-10-7-9(13(15,3)4)8-14(10,12)15/h9-11,16H,5-8H2,1-4H3/t9-,10+,11+,14-,15+/m1/s1
• InChI Key: URRFLKHHGNPGCX-TZHPCZLDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.22
• 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	+	0.9963	99.63%
Caco-2	+	0.7338	73.38%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5757	57.57%
OATP2B1 inhibitior	-	0.8463	84.63%
OATP1B1 inhibitior	+	0.9666	96.66%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9481	94.81%
P-glycoprotein inhibitior	-	0.9520	95.20%
P-glycoprotein substrate	-	0.7788	77.88%
CYP3A4 substrate	+	0.5771	57.71%
CYP2C9 substrate	-	0.5901	59.01%
CYP2D6 substrate	-	0.6964	69.64%
CYP3A4 inhibition	-	0.9272	92.72%
CYP2C9 inhibition	+	0.5212	52.12%
CYP2C19 inhibition	-	0.6782	67.82%
CYP2D6 inhibition	-	0.9522	95.22%
CYP1A2 inhibition	-	0.5112	51.12%
CYP2C8 inhibition	-	0.9298	92.98%
CYP inhibitory promiscuity	-	0.9240	92.40%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6308	63.08%
Eye corrosion	-	0.9636	96.36%
Eye irritation	+	0.8724	87.24%
Skin irritation	+	0.6018	60.18%
Skin corrosion	-	0.8987	89.87%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5316	53.16%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5364	53.64%
skin sensitisation	+	0.5188	51.88%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6705	67.05%
Acute Oral Toxicity (c)	III	0.8044	80.44%
Estrogen receptor binding	-	0.5295	52.95%
Androgen receptor binding	+	0.6134	61.34%
Thyroid receptor binding	-	0.6153	61.53%
Glucocorticoid receptor binding	-	0.6481	64.81%
Aromatase binding	+	0.5426	54.26%
PPAR gamma	-	0.7684	76.84%
Honey bee toxicity	-	0.7792	77.92%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9306	93.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.68%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.54%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.72%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.46%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.60%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.24%	100.00%
CHEMBL238	Q01959	Dopamine transporter	86.30%	95.88%
CHEMBL259	P32245	Melanocortin receptor 4	85.76%	95.38%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.44%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	83.17%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.90%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	80.69%	94.75%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 1747701
• NPASS: NPC109757