(1S,13R)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione

Details

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Internal ID e593c2b6-b332-4032-a0a4-5fb32aa4a702
Taxonomy Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones
IUPAC Name (1S,13R)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione
SMILES (Canonical) CC12CC3=C(C(O1)CO2)C(=O)C4=CC=CC=C4C3=O
SMILES (Isomeric) C[C@]12CC3=C([C@H](O1)CO2)C(=O)C4=CC=CC=C4C3=O
InChI InChI=1S/C15H12O4/c1-15-6-10-12(11(19-15)7-18-15)14(17)9-5-3-2-4-8(9)13(10)16/h2-5,11H,6-7H2,1H3/t11-,15-/m1/s1
InChI Key ZKIRNBLLNJPYKG-IAQYHMDHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H12O4
Molecular Weight 256.25 g/mol
Exact Mass 256.07355886 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 4
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,13R)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9926 99.26%
Caco-2 + 0.6563 65.63%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.8136 81.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9486 94.86%
OATP1B3 inhibitior + 0.9640 96.40%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.6826 68.26%
P-glycoprotein inhibitior - 0.9089 90.89%
P-glycoprotein substrate - 0.8508 85.08%
CYP3A4 substrate + 0.5389 53.89%
CYP2C9 substrate - 0.8006 80.06%
CYP2D6 substrate - 0.8314 83.14%
CYP3A4 inhibition - 0.6884 68.84%
CYP2C9 inhibition - 0.6862 68.62%
CYP2C19 inhibition - 0.6430 64.30%
CYP2D6 inhibition - 0.8596 85.96%
CYP1A2 inhibition - 0.5443 54.43%
CYP2C8 inhibition - 0.9158 91.58%
CYP inhibitory promiscuity - 0.7150 71.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5940 59.40%
Eye corrosion - 0.9782 97.82%
Eye irritation - 0.5550 55.50%
Skin irritation - 0.7089 70.89%
Skin corrosion - 0.9369 93.69%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6635 66.35%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.7717 77.17%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.9157 91.57%
Acute Oral Toxicity (c) III 0.3584 35.84%
Estrogen receptor binding + 0.9357 93.57%
Androgen receptor binding + 0.7821 78.21%
Thyroid receptor binding - 0.6274 62.74%
Glucocorticoid receptor binding + 0.5875 58.75%
Aromatase binding - 0.5549 55.49%
PPAR gamma + 0.6950 69.50%
Honey bee toxicity - 0.6590 65.90%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9962 99.62%

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
CHEMBL2581 P07339 Cathepsin D 96.83% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.97% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.00% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.41% 82.69%
CHEMBL3401 O75469 Pregnane X receptor 86.53% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.99% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.19% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.23% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.01% 89.00%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 81.91% 95.48%
CHEMBL1937 Q92769 Histone deacetylase 2 81.49% 94.75%
CHEMBL301 P24941 Cyclin-dependent kinase 2 81.37% 91.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.10% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 80.63% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.59% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.55% 95.83%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.03% 96.67%

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.
Dolichopentas longiflora

Cross-Links

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PubChem 10706216
LOTUS LTS0161601
wikiData Q105378480