6,10-Dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol

Details

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Internal ID 0cf554db-bee1-4383-a54e-ed8298efc63e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
IUPAC Name 6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol
SMILES (Canonical) CC1=CC(CC2(C(O2)C(C(CC1)C(C)C)O)C)O
SMILES (Isomeric) CC1=CC(CC2(C(O2)C(C(CC1)C(C)C)O)C)O
InChI InChI=1S/C15H26O3/c1-9(2)12-6-5-10(3)7-11(16)8-15(4)14(18-15)13(12)17/h7,9,11-14,16-17H,5-6,8H2,1-4H3
InChI Key SIRCULICGXIYIW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O3
Molecular Weight 254.36 g/mol
Exact Mass 254.18819469 g/mol
Topological Polar Surface Area (TPSA) 53.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.27
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6,10-Dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9874 98.74%
Caco-2 + 0.7485 74.85%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4489 44.89%
OATP2B1 inhibitior - 0.8539 85.39%
OATP1B1 inhibitior + 0.9299 92.99%
OATP1B3 inhibitior + 0.9690 96.90%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.8945 89.45%
P-glycoprotein inhibitior - 0.9428 94.28%
P-glycoprotein substrate - 0.8410 84.10%
CYP3A4 substrate + 0.5618 56.18%
CYP2C9 substrate - 0.6219 62.19%
CYP2D6 substrate - 0.6974 69.74%
CYP3A4 inhibition - 0.8012 80.12%
CYP2C9 inhibition - 0.6914 69.14%
CYP2C19 inhibition - 0.6123 61.23%
CYP2D6 inhibition - 0.9232 92.32%
CYP1A2 inhibition - 0.5344 53.44%
CYP2C8 inhibition - 0.9157 91.57%
CYP inhibitory promiscuity - 0.8894 88.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5563 55.63%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.8740 87.40%
Skin irritation - 0.5312 53.12%
Skin corrosion - 0.9100 91.00%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6010 60.10%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.5908 59.08%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.5994 59.94%
Acute Oral Toxicity (c) III 0.5264 52.64%
Estrogen receptor binding - 0.7805 78.05%
Androgen receptor binding + 0.5301 53.01%
Thyroid receptor binding + 0.6123 61.23%
Glucocorticoid receptor binding + 0.5489 54.89%
Aromatase binding - 0.8304 83.04%
PPAR gamma - 0.7090 70.90%
Honey bee toxicity - 0.8950 89.50%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.7612 76.12%

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 94.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.34% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.94% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.12% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.18% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 86.99% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.20% 93.56%
CHEMBL259 P32245 Melanocortin receptor 4 84.88% 95.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.22% 95.56%
CHEMBL1871 P10275 Androgen Receptor 82.97% 96.43%
CHEMBL226 P30542 Adenosine A1 receptor 82.81% 95.93%
CHEMBL2581 P07339 Cathepsin D 82.28% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.18% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.84% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.70% 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.
Santolina chamaecyparissus

Cross-Links

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PubChem 75051826
LOTUS LTS0073158
wikiData Q105253981