Neoclovene oxide

Details

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Internal ID 12f8f4d3-c989-418c-bf0f-32273c14efec
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name 2,7,9,9-tetramethyl-3-oxatetracyclo[6.2.2.01,7.02,4]dodecane
SMILES (Canonical) CC1(CC23CCC1C2(CCC4C3(O4)C)C)C
SMILES (Isomeric) CC1(CC23CCC1C2(CCC4C3(O4)C)C)C
InChI InChI=1S/C15H24O/c1-12(2)9-15-8-5-10(12)13(15,3)7-6-11-14(15,4)16-11/h10-11H,5-9H2,1-4H3
InChI Key BXKXWMWZABIJFN-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) 12.50 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.77
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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BXKXWMWZABIJFN-UHFFFAOYSA-N

2D Structure

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2D Structure of Neoclovene oxide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9939 99.39%
Caco-2 + 0.7845 78.45%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.5202 52.02%
OATP2B1 inhibitior - 0.8485 84.85%
OATP1B1 inhibitior + 0.9165 91.65%
OATP1B3 inhibitior + 0.9688 96.88%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9622 96.22%
P-glycoprotein inhibitior - 0.9305 93.05%
P-glycoprotein substrate - 0.9173 91.73%
CYP3A4 substrate + 0.5383 53.83%
CYP2C9 substrate - 0.6298 62.98%
CYP2D6 substrate - 0.7280 72.80%
CYP3A4 inhibition - 0.9397 93.97%
CYP2C9 inhibition + 0.5224 52.24%
CYP2C19 inhibition + 0.6040 60.40%
CYP2D6 inhibition - 0.9374 93.74%
CYP1A2 inhibition - 0.5563 55.63%
CYP2C8 inhibition - 0.8094 80.94%
CYP inhibitory promiscuity - 0.8695 86.95%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6253 62.53%
Eye corrosion - 0.9258 92.58%
Eye irritation + 0.7534 75.34%
Skin irritation - 0.6377 63.77%
Skin corrosion - 0.9415 94.15%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4664 46.64%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5823 58.23%
skin sensitisation + 0.5485 54.85%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity - 0.7778 77.78%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity + 0.6225 62.25%
Acute Oral Toxicity (c) III 0.7364 73.64%
Estrogen receptor binding - 0.5976 59.76%
Androgen receptor binding + 0.6668 66.68%
Thyroid receptor binding - 0.6271 62.71%
Glucocorticoid receptor binding - 0.7983 79.83%
Aromatase binding - 0.5238 52.38%
PPAR gamma - 0.7333 73.33%
Honey bee toxicity - 0.7498 74.98%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9075 90.75%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.37% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.15% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.07% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.83% 85.11%
CHEMBL259 P32245 Melanocortin receptor 4 82.57% 95.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.49% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.13% 97.25%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.37% 98.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.26% 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.
Panax ginseng

Cross-Links

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PubChem 536573
NPASS NPC89403