7,14-Dimethyl-5,12,15-trioxatetracyclo[11.2.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-14-ol

Details

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Internal ID 049f2ea4-ac04-48de-9f72-c318f8a8016b
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name 7,14-dimethyl-5,12,15-trioxatetracyclo[11.2.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-14-ol
SMILES (Canonical) CC1=COC2=C1C=C3COC4CC(C3=C2)OC4(C)O
SMILES (Isomeric) CC1=COC2=C1C=C3COC4CC(C3=C2)OC4(C)O
InChI InChI=1S/C15H16O4/c1-8-6-17-12-4-11-9(3-10(8)12)7-18-14-5-13(11)19-15(14,2)16/h3-4,6,13-14,16H,5,7H2,1-2H3
InChI Key GMPPSWCDYBPXEV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H16O4
Molecular Weight 260.28 g/mol
Exact Mass 260.10485899 g/mol
Topological Polar Surface Area (TPSA) 51.80 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.81
H-Bond Acceptor 4
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 7,14-Dimethyl-5,12,15-trioxatetracyclo[11.2.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-14-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9584 95.84%
Caco-2 + 0.6991 69.91%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6655 66.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9203 92.03%
OATP1B3 inhibitior + 0.9142 91.42%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8534 85.34%
P-glycoprotein inhibitior - 0.9135 91.35%
P-glycoprotein substrate - 0.6512 65.12%
CYP3A4 substrate + 0.6329 63.29%
CYP2C9 substrate - 0.8048 80.48%
CYP2D6 substrate - 0.7852 78.52%
CYP3A4 inhibition - 0.9228 92.28%
CYP2C9 inhibition - 0.8373 83.73%
CYP2C19 inhibition - 0.7785 77.85%
CYP2D6 inhibition - 0.9403 94.03%
CYP1A2 inhibition - 0.6972 69.72%
CYP2C8 inhibition + 0.4800 48.00%
CYP inhibitory promiscuity - 0.9367 93.67%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6205 62.05%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9763 97.63%
Skin irritation - 0.8054 80.54%
Skin corrosion - 0.9562 95.62%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4436 44.36%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.6814 68.14%
skin sensitisation - 0.8314 83.14%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9463 94.63%
Acute Oral Toxicity (c) III 0.4710 47.10%
Estrogen receptor binding + 0.8115 81.15%
Androgen receptor binding + 0.6018 60.18%
Thyroid receptor binding + 0.5252 52.52%
Glucocorticoid receptor binding + 0.5385 53.85%
Aromatase binding + 0.5915 59.15%
PPAR gamma + 0.7114 71.14%
Honey bee toxicity - 0.8512 85.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9661 96.61%

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 98.83% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.07% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.04% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.59% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.26% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.27% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.16% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.72% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.04% 92.62%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.84% 93.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.59% 95.56%

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.
Euryops hebecarpus

Cross-Links

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PubChem 162988954
LOTUS LTS0108475
wikiData Q105012063