6,10,10-Trimethyl-2-methylidenebicyclo[7.2.0]undec-5-en-4-ol

Details

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Internal ID 205fcfd9-1820-4dd6-a4e7-d943ffcc228e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 6,10,10-trimethyl-2-methylidenebicyclo[7.2.0]undec-5-en-4-ol
SMILES (Canonical) CC1=CC(CC(=C)C2CC(C2CC1)(C)C)O
SMILES (Isomeric) CC1=CC(CC(=C)C2CC(C2CC1)(C)C)O
InChI InChI=1S/C15H24O/c1-10-5-6-14-13(9-15(14,3)4)11(2)8-12(16)7-10/h7,12-14,16H,2,5-6,8-9H2,1,3-4H3
InChI Key DJGZASXOWNHOFE-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) 3.70
H-Bond Acceptor 1
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 6,10,10-Trimethyl-2-methylidenebicyclo[7.2.0]undec-5-en-4-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9920 99.20%
Caco-2 + 0.7059 70.59%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.6435 64.35%
OATP2B1 inhibitior - 0.8490 84.90%
OATP1B1 inhibitior + 0.8851 88.51%
OATP1B3 inhibitior + 0.9132 91.32%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.8341 83.41%
P-glycoprotein inhibitior - 0.9210 92.10%
P-glycoprotein substrate - 0.8896 88.96%
CYP3A4 substrate + 0.5953 59.53%
CYP2C9 substrate - 0.6165 61.65%
CYP2D6 substrate - 0.7040 70.40%
CYP3A4 inhibition - 0.7688 76.88%
CYP2C9 inhibition - 0.6595 65.95%
CYP2C19 inhibition - 0.6012 60.12%
CYP2D6 inhibition - 0.9350 93.50%
CYP1A2 inhibition - 0.6097 60.97%
CYP2C8 inhibition - 0.7590 75.90%
CYP inhibitory promiscuity - 0.9172 91.72%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5968 59.68%
Eye corrosion - 0.9395 93.95%
Eye irritation - 0.5812 58.12%
Skin irritation + 0.7367 73.67%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4017 40.17%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.6215 62.15%
skin sensitisation + 0.6964 69.64%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.5934 59.34%
Acute Oral Toxicity (c) III 0.8473 84.73%
Estrogen receptor binding - 0.8752 87.52%
Androgen receptor binding - 0.5504 55.04%
Thyroid receptor binding - 0.7947 79.47%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.6895 68.95%
PPAR gamma - 0.8308 83.08%
Honey bee toxicity - 0.8737 87.37%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9478 94.78%

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 94.90% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.96% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.65% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.35% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.26% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.70% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 86.37% 90.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.64% 92.94%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.40% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.15% 95.56%
CHEMBL1871 P10275 Androgen Receptor 81.11% 96.43%
CHEMBL259 P32245 Melanocortin receptor 4 80.20% 95.38%

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.
Betula pubescens

Cross-Links

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PubChem 78409598
LOTUS LTS0260194
wikiData Q104982191