[(6R)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-en-9-yl]methanol

Details

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Internal ID 24c88532-5c24-49ba-90ac-6ff898dcf837
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
IUPAC Name [(6R)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-en-9-yl]methanol
SMILES (Canonical) CC1(CCCC(=C)C12CCC(=CC2)CO)C
SMILES (Isomeric) CC1(CCCC(=C)[C@@]12CCC(=CC2)CO)C
InChI InChI=1S/C15H24O/c1-12-5-4-8-14(2,3)15(12)9-6-13(11-16)7-10-15/h6,16H,1,4-5,7-11H2,2-3H3/t15-/m1/s1
InChI Key FYYCZOOGHMAZED-OAHLLOKOSA-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 3.40
Atomic LogP (AlogP) 3.84
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 [(6R)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-en-9-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 + 0.9885 98.85%
Caco-2 + 0.9332 93.32%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.7297 72.97%
OATP2B1 inhibitior - 0.8538 85.38%
OATP1B1 inhibitior + 0.8944 89.44%
OATP1B3 inhibitior + 0.8385 83.85%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.6951 69.51%
P-glycoprotein inhibitior - 0.9542 95.42%
P-glycoprotein substrate - 0.8736 87.36%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.8160 81.60%
CYP2D6 substrate - 0.7673 76.73%
CYP3A4 inhibition - 0.7475 74.75%
CYP2C9 inhibition - 0.5994 59.94%
CYP2C19 inhibition - 0.6572 65.72%
CYP2D6 inhibition - 0.8774 87.74%
CYP1A2 inhibition - 0.8477 84.77%
CYP2C8 inhibition - 0.8751 87.51%
CYP inhibitory promiscuity - 0.7086 70.86%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6482 64.82%
Eye corrosion - 0.9213 92.13%
Eye irritation + 0.7540 75.40%
Skin irritation - 0.7607 76.07%
Skin corrosion - 0.9682 96.82%
Ames mutagenesis - 0.7101 71.01%
Human Ether-a-go-go-Related Gene inhibition - 0.5165 51.65%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.5132 51.32%
skin sensitisation + 0.7867 78.67%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.6222 62.22%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8449 84.49%
Acute Oral Toxicity (c) III 0.6366 63.66%
Estrogen receptor binding - 0.8859 88.59%
Androgen receptor binding - 0.5750 57.50%
Thyroid receptor binding - 0.7493 74.93%
Glucocorticoid receptor binding - 0.6006 60.06%
Aromatase binding - 0.6205 62.05%
PPAR gamma - 0.8207 82.07%
Honey bee toxicity - 0.9430 94.30%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9965 99.65%

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 97.32% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.99% 91.11%
CHEMBL2581 P07339 Cathepsin D 88.73% 98.95%
CHEMBL4208 P20618 Proteasome component C5 87.34% 90.00%
CHEMBL233 P35372 Mu opioid receptor 86.46% 97.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.51% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.22% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 84.03% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.62% 95.89%

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.
Schisandra sphenanthera

Cross-Links

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PubChem 101556137
LOTUS LTS0146191
wikiData Q105004802