(5,8,8-Trimethylcycloundeca-1,5,9-trien-1-yl)methanol

Details

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Internal ID 004d4a21-d5dc-4c0d-9116-4322896b98aa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methanol
SMILES (Canonical) CC1=CCC(C=CCC(=CCC1)CO)(C)C
SMILES (Isomeric) CC1=CCC(C=CCC(=CCC1)CO)(C)C
InChI InChI=1S/C15H24O/c1-13-6-4-7-14(12-16)8-5-10-15(2,3)11-9-13/h5,7,9-10,16H,4,6,8,11-12H2,1-3H3
InChI Key BNIJVJLOOJVDGU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O
Molecular Weight 220.35 g/mol
Exact Mass 220.182715385 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.01
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5,8,8-Trimethylcycloundeca-1,5,9-trien-1-yl)methanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9908 99.08%
Caco-2 + 0.9252 92.52%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Lysosomes 0.7108 71.08%
OATP2B1 inhibitior - 0.8532 85.32%
OATP1B1 inhibitior + 0.9396 93.96%
OATP1B3 inhibitior + 0.8863 88.63%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.7608 76.08%
P-glycoprotein inhibitior - 0.9575 95.75%
P-glycoprotein substrate - 0.8861 88.61%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.8127 81.27%
CYP2D6 substrate - 0.7751 77.51%
CYP3A4 inhibition - 0.7653 76.53%
CYP2C9 inhibition - 0.6620 66.20%
CYP2C19 inhibition - 0.7594 75.94%
CYP2D6 inhibition - 0.9076 90.76%
CYP1A2 inhibition - 0.8458 84.58%
CYP2C8 inhibition - 0.8514 85.14%
CYP inhibitory promiscuity - 0.7083 70.83%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7728 77.28%
Carcinogenicity (trinary) Non-required 0.6120 61.20%
Eye corrosion - 0.8300 83.00%
Eye irritation + 0.8115 81.15%
Skin irritation - 0.5236 52.36%
Skin corrosion - 0.9637 96.37%
Ames mutagenesis - 0.5437 54.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.6676 66.76%
skin sensitisation + 0.8476 84.76%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity - 0.7667 76.67%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.4812 48.12%
Acute Oral Toxicity (c) III 0.5750 57.50%
Estrogen receptor binding - 0.8545 85.45%
Androgen receptor binding - 0.8877 88.77%
Thyroid receptor binding - 0.7671 76.71%
Glucocorticoid receptor binding - 0.6994 69.94%
Aromatase binding - 0.6200 62.00%
PPAR gamma - 0.6599 65.99%
Honey bee toxicity - 0.9471 94.71%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9735 97.35%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.44% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.30% 96.09%
CHEMBL4208 P20618 Proteasome component C5 86.56% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.02% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 83.50% 97.79%

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.
Helichrysum chionosphaerum

Cross-Links

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PubChem 85649147
LOTUS LTS0122371
wikiData Q104938814