(1S,4R,7S,12S)-5,10-dimethyl-8,14,16,17-tetraoxapentacyclo[10.2.2.14,7.01,13.07,11]heptadeca-5,10-diene-9,15-dione

Details

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Internal ID 3c951128-8c68-4b85-8003-ee14acd175f1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name (1S,4R,7S,12S)-5,10-dimethyl-8,14,16,17-tetraoxapentacyclo[10.2.2.14,7.01,13.07,11]heptadeca-5,10-diene-9,15-dione
SMILES (Canonical) CC1=CC23C(=C(C(=O)O2)C)C4C5C(O5)(CCC1O3)C(=O)O4
SMILES (Isomeric) CC1=C[C@@]23C(=C(C(=O)O2)C)[C@H]4C5[C@@](O5)(CC[C@H]1O3)C(=O)O4
InChI InChI=1S/C15H14O6/c1-6-5-15-9(7(2)12(16)21-15)10-11-14(20-11,13(17)18-10)4-3-8(6)19-15/h5,8,10-11H,3-4H2,1-2H3/t8-,10+,11?,14+,15+/m1/s1
InChI Key RRNMDHLOLUUHIK-ABZZKLJDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H14O6
Molecular Weight 290.27 g/mol
Exact Mass 290.07903816 g/mol
Topological Polar Surface Area (TPSA) 74.40 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.76
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4R,7S,12S)-5,10-dimethyl-8,14,16,17-tetraoxapentacyclo[10.2.2.14,7.01,13.07,11]heptadeca-5,10-diene-9,15-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9825 98.25%
Caco-2 + 0.7331 73.31%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7648 76.48%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.9164 91.64%
OATP1B3 inhibitior + 0.9743 97.43%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8031 80.31%
P-glycoprotein inhibitior - 0.8032 80.32%
P-glycoprotein substrate - 0.7297 72.97%
CYP3A4 substrate + 0.6191 61.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8609 86.09%
CYP3A4 inhibition - 0.7657 76.57%
CYP2C9 inhibition - 0.9216 92.16%
CYP2C19 inhibition - 0.9236 92.36%
CYP2D6 inhibition - 0.9159 91.59%
CYP1A2 inhibition - 0.5864 58.64%
CYP2C8 inhibition - 0.6244 62.44%
CYP inhibitory promiscuity - 0.9176 91.76%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4641 46.41%
Eye corrosion - 0.9718 97.18%
Eye irritation - 0.8267 82.67%
Skin irritation + 0.4931 49.31%
Skin corrosion - 0.5676 56.76%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7459 74.59%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.7253 72.53%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.8116 81.16%
Acute Oral Toxicity (c) III 0.5101 51.01%
Estrogen receptor binding + 0.7227 72.27%
Androgen receptor binding + 0.6319 63.19%
Thyroid receptor binding + 0.5153 51.53%
Glucocorticoid receptor binding + 0.6932 69.32%
Aromatase binding - 0.5763 57.63%
PPAR gamma + 0.6150 61.50%
Honey bee toxicity - 0.8133 81.33%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8253 82.53%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.00% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.11% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.78% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.17% 97.09%
CHEMBL2581 P07339 Cathepsin D 87.26% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.85% 97.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.82% 90.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.11% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 84.38% 89.63%
CHEMBL1937 Q92769 Histone deacetylase 2 84.18% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.15% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.63% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.92% 93.40%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.85% 93.03%
CHEMBL221 P23219 Cyclooxygenase-1 80.14% 90.17%

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.
Neolitsea aciculata

Cross-Links

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PubChem 162821311
LOTUS LTS0000171
wikiData Q105244245