(1R,2R,3R,4R,7S,8R)-4,8,11,11-tetramethyltricyclo[5.3.1.03,8]undecane-2,7-diol

Details

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Internal ID b65e3b70-20b7-4c31-86a2-5a8ad38fceec
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name (1R,2R,3R,4R,7S,8R)-4,8,11,11-tetramethyltricyclo[5.3.1.03,8]undecane-2,7-diol
SMILES (Canonical) CC1CCC2(C(C3CCC2(C1C3O)C)(C)C)O
SMILES (Isomeric) C[C@@H]1CC[C@]2([C@]3([C@@H]1[C@@H]([C@@H](C2(C)C)CC3)O)C)O
InChI InChI=1S/C15H26O2/c1-9-5-8-15(17)13(2,3)10-6-7-14(15,4)11(9)12(10)16/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11+,12-,14-,15+/m1/s1
InChI Key SWPQNHOZMJNCGC-QANKYFMGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O2
Molecular Weight 238.37 g/mol
Exact Mass 238.193280068 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.58
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,3R,4R,7S,8R)-4,8,11,11-tetramethyltricyclo[5.3.1.03,8]undecane-2,7-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 + 0.5706 57.06%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6224 62.24%
OATP2B1 inhibitior - 0.8472 84.72%
OATP1B1 inhibitior + 0.9374 93.74%
OATP1B3 inhibitior + 0.9703 97.03%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.8293 82.93%
P-glycoprotein inhibitior - 0.9430 94.30%
P-glycoprotein substrate - 0.8668 86.68%
CYP3A4 substrate + 0.6337 63.37%
CYP2C9 substrate - 0.5716 57.16%
CYP2D6 substrate - 0.7359 73.59%
CYP3A4 inhibition - 0.8949 89.49%
CYP2C9 inhibition - 0.8823 88.23%
CYP2C19 inhibition - 0.8620 86.20%
CYP2D6 inhibition - 0.9677 96.77%
CYP1A2 inhibition + 0.5070 50.70%
CYP2C8 inhibition - 0.8503 85.03%
CYP inhibitory promiscuity - 0.9204 92.04%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6638 66.38%
Eye corrosion - 0.9720 97.20%
Eye irritation - 0.4831 48.31%
Skin irritation + 0.5320 53.20%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6195 61.95%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.5418 54.18%
skin sensitisation + 0.5806 58.06%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7887 78.87%
Acute Oral Toxicity (c) III 0.8818 88.18%
Estrogen receptor binding - 0.5918 59.18%
Androgen receptor binding + 0.7061 70.61%
Thyroid receptor binding - 0.5694 56.94%
Glucocorticoid receptor binding - 0.6874 68.74%
Aromatase binding - 0.5794 57.94%
PPAR gamma - 0.6947 69.47%
Honey bee toxicity - 0.8370 83.70%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9452 94.52%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.83% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.77% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.32% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.98% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.67% 82.69%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.10% 89.05%
CHEMBL221 P23219 Cyclooxygenase-1 82.97% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 82.46% 95.93%
CHEMBL1871 P10275 Androgen Receptor 81.56% 96.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.36% 96.61%
CHEMBL259 P32245 Melanocortin receptor 4 80.97% 95.38%
CHEMBL206 P03372 Estrogen receptor alpha 80.18% 97.64%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 80.04% 95.27%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Pogostemon cablin

Cross-Links

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PubChem 163185485
LOTUS LTS0183422
wikiData Q105262804