Bicyclo[3.3.1]non-2-en-9-ol, 1-phenyl-, syn-

Details

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Internal ID 47fb827f-d527-4af9-94e3-54b130848653
Taxonomy Benzenoids > Benzene and substituted derivatives
IUPAC Name 1-phenylbicyclo[3.3.1]non-2-en-9-ol
SMILES (Canonical) C1CC2CC=CC(C1)(C2O)C3=CC=CC=C3
SMILES (Isomeric) C1CC2CC=CC(C1)(C2O)C3=CC=CC=C3
InChI InChI=1S/C15H18O/c16-14-12-6-4-10-15(14,11-5-7-12)13-8-2-1-3-9-13/h1-4,8-10,12,14,16H,5-7,11H2
InChI Key RTXAVFCDESLYER-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H18O
Molecular Weight 214.30 g/mol
Exact Mass 214.135765193 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.05
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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RTXAVFCDESLYER-UHFFFAOYSA-N
1-Phenylbicyclo[3.3.1]non-2-en-9-ol #

2D Structure

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2D Structure of Bicyclo[3.3.1]non-2-en-9-ol, 1-phenyl-, syn-

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 + 0.8645 86.45%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Mitochondria 0.6284 62.84%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.9508 95.08%
OATP1B3 inhibitior + 0.9483 94.83%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.8527 85.27%
P-glycoprotein inhibitior - 0.9709 97.09%
P-glycoprotein substrate - 0.9436 94.36%
CYP3A4 substrate - 0.5855 58.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6663 66.63%
CYP3A4 inhibition - 0.8582 85.82%
CYP2C9 inhibition + 0.5535 55.35%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.9009 90.09%
CYP1A2 inhibition + 0.5243 52.43%
CYP2C8 inhibition - 0.7839 78.39%
CYP inhibitory promiscuity - 0.6228 62.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7811 78.11%
Carcinogenicity (trinary) Non-required 0.4543 45.43%
Eye corrosion - 0.9193 91.93%
Eye irritation - 0.4906 49.06%
Skin irritation - 0.5450 54.50%
Skin corrosion - 0.9225 92.25%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5253 52.53%
Micronuclear - 0.9241 92.41%
Hepatotoxicity + 0.5806 58.06%
skin sensitisation + 0.5000 50.00%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.5281 52.81%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7193 71.93%
Acute Oral Toxicity (c) III 0.7665 76.65%
Estrogen receptor binding - 0.7744 77.44%
Androgen receptor binding + 0.5499 54.99%
Thyroid receptor binding - 0.6902 69.02%
Glucocorticoid receptor binding - 0.8281 82.81%
Aromatase binding - 0.7471 74.71%
PPAR gamma + 0.5264 52.64%
Honey bee toxicity - 0.9125 91.25%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9821 98.21%

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
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 98.22% 94.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 96.99% 94.23%
CHEMBL221 P23219 Cyclooxygenase-1 94.42% 90.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 94.20% 94.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.63% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.85% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.96% 95.56%
CHEMBL238 Q01959 Dopamine transporter 81.29% 95.88%

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.
Artemisia monosperma

Cross-Links

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PubChem 607204
LOTUS LTS0183785
wikiData Q105245474