8-Methoxy-6,11,11-trimethyl-5-propan-2-yl-10-oxatetracyclo[7.5.1.02,7.012,15]pentadeca-1,3,5,7,9(15)-pentaene

Details

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Internal ID abaa263c-5405-452c-b4bf-dba8495c5602
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name 8-methoxy-6,11,11-trimethyl-5-propan-2-yl-10-oxatetracyclo[7.5.1.02,7.012,15]pentadeca-1,3,5,7,9(15)-pentaene
SMILES (Canonical) CC1=C(C=CC2=C3CCC4C3=C(C(=C12)OC)OC4(C)C)C(C)C
SMILES (Isomeric) CC1=C(C=CC2=C3CCC4C3=C(C(=C12)OC)OC4(C)C)C(C)C
InChI InChI=1S/C21H26O2/c1-11(2)13-7-8-14-15-9-10-16-18(15)20(23-21(16,4)5)19(22-6)17(14)12(13)3/h7-8,11,16H,9-10H2,1-6H3
InChI Key KYEPDZAEZNKJIE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H26O2
Molecular Weight 310.40 g/mol
Exact Mass 310.193280068 g/mol
Topological Polar Surface Area (TPSA) 18.50 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.48
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-Methoxy-6,11,11-trimethyl-5-propan-2-yl-10-oxatetracyclo[7.5.1.02,7.012,15]pentadeca-1,3,5,7,9(15)-pentaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9969 99.69%
Caco-2 + 0.8206 82.06%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6296 62.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9180 91.80%
OATP1B3 inhibitior + 0.9691 96.91%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.6658 66.58%
P-glycoprotein inhibitior - 0.7480 74.80%
P-glycoprotein substrate - 0.5999 59.99%
CYP3A4 substrate + 0.6428 64.28%
CYP2C9 substrate + 0.5729 57.29%
CYP2D6 substrate + 0.5424 54.24%
CYP3A4 inhibition - 0.7404 74.04%
CYP2C9 inhibition - 0.6448 64.48%
CYP2C19 inhibition + 0.6873 68.73%
CYP2D6 inhibition - 0.8258 82.58%
CYP1A2 inhibition + 0.7417 74.17%
CYP2C8 inhibition + 0.4906 49.06%
CYP inhibitory promiscuity + 0.6597 65.97%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.3931 39.31%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.7809 78.09%
Skin irritation - 0.7252 72.52%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3900 39.00%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.7231 72.31%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.9057 90.57%
Acute Oral Toxicity (c) III 0.6811 68.11%
Estrogen receptor binding + 0.8538 85.38%
Androgen receptor binding + 0.5807 58.07%
Thyroid receptor binding + 0.7520 75.20%
Glucocorticoid receptor binding + 0.7335 73.35%
Aromatase binding - 0.5389 53.89%
PPAR gamma + 0.7184 71.84%
Honey bee toxicity - 0.7348 73.48%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9428 94.28%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.13% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.96% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.62% 93.99%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.49% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.40% 96.09%
CHEMBL1871 P10275 Androgen Receptor 90.27% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.66% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.44% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.25% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.81% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.09% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.99% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.84% 89.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.81% 94.00%
CHEMBL2581 P07339 Cathepsin D 83.21% 98.95%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 82.61% 91.65%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.50% 99.15%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.40% 97.14%

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.
Salvia prionitis

Cross-Links

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PubChem 162886250
LOTUS LTS0102137
wikiData Q105147683