(1S,3R,5S,8S)-5,8,12,12-tetramethyl-2-oxatricyclo[6.4.0.01,3]dodecan-5-ol

Details

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Internal ID 8fa6784a-7448-495f-b538-f710e2d42e91
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name (1S,3R,5S,8S)-5,8,12,12-tetramethyl-2-oxatricyclo[6.4.0.01,3]dodecan-5-ol
SMILES (Canonical) CC1(CCCC2(C13C(O3)CC(CC2)(C)O)C)C
SMILES (Isomeric) C[C@@]12CCCC([C@@]13[C@H](O3)C[C@@](CC2)(C)O)(C)C
InChI InChI=1S/C15H26O2/c1-12(2)6-5-7-13(3)8-9-14(4,16)10-11-15(12,13)17-11/h11,16H,5-10H2,1-4H3/t11-,13+,14+,15+/m1/s1
InChI Key BSLAWKTUBVGEDH-UNQGMJICSA-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) 32.80 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.28
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,5S,8S)-5,8,12,12-tetramethyl-2-oxatricyclo[6.4.0.01,3]dodecan-5-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9943 99.43%
Caco-2 + 0.8985 89.85%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.5097 50.97%
OATP2B1 inhibitior - 0.8489 84.89%
OATP1B1 inhibitior + 0.9365 93.65%
OATP1B3 inhibitior + 0.9579 95.79%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.8215 82.15%
P-glycoprotein inhibitior - 0.9416 94.16%
P-glycoprotein substrate - 0.8618 86.18%
CYP3A4 substrate + 0.5666 56.66%
CYP2C9 substrate - 0.6023 60.23%
CYP2D6 substrate - 0.7528 75.28%
CYP3A4 inhibition - 0.8900 89.00%
CYP2C9 inhibition - 0.6332 63.32%
CYP2C19 inhibition - 0.6642 66.42%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.5310 53.10%
CYP2C8 inhibition - 0.9354 93.54%
CYP inhibitory promiscuity - 0.9829 98.29%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6617 66.17%
Eye corrosion - 0.9334 93.34%
Eye irritation + 0.7172 71.72%
Skin irritation - 0.5686 56.86%
Skin corrosion - 0.9150 91.50%
Ames mutagenesis - 0.5482 54.82%
Human Ether-a-go-go-Related Gene inhibition - 0.6498 64.98%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6152 61.52%
skin sensitisation + 0.4878 48.78%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.6189 61.89%
Acute Oral Toxicity (c) III 0.7258 72.58%
Estrogen receptor binding - 0.6535 65.35%
Androgen receptor binding + 0.5415 54.15%
Thyroid receptor binding - 0.5258 52.58%
Glucocorticoid receptor binding - 0.6463 64.63%
Aromatase binding - 0.5986 59.86%
PPAR gamma - 0.7712 77.12%
Honey bee toxicity - 0.8679 86.79%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.3748 37.48%

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 92.94% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.90% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.95% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.35% 85.14%
CHEMBL259 P32245 Melanocortin receptor 4 85.84% 95.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.16% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.50% 96.61%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.05% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.49% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 80.44% 91.49%

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.
Panax ginseng

Cross-Links

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PubChem 101072541
NPASS NPC18393