5,10,14,15-Tetrahydroxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-10-carbaldehyde

Details

Top
Internal ID f3c5102c-8b3c-4215-bf06-630815c055b1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers
IUPAC Name 5,10,14,15-tetrahydroxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-10-carbaldehyde
SMILES (Canonical) C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OCC1(C=O)O)O)O
SMILES (Isomeric) C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OCC1(C=O)O)O)O
InChI InChI=1S/C16H14O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,7,18-21H,6,8H2
InChI Key QNHPMVBTMIUVRU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H14O6
Molecular Weight 302.28 g/mol
Exact Mass 302.07903816 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.34
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5,10,14,15-Tetrahydroxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-10-carbaldehyde

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9595 95.95%
Caco-2 - 0.7454 74.54%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6834 68.34%
OATP2B1 inhibitior - 0.5699 56.99%
OATP1B1 inhibitior + 0.9036 90.36%
OATP1B3 inhibitior + 0.9741 97.41%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.5815 58.15%
P-glycoprotein inhibitior - 0.9186 91.86%
P-glycoprotein substrate - 0.6285 62.85%
CYP3A4 substrate + 0.5395 53.95%
CYP2C9 substrate - 0.6054 60.54%
CYP2D6 substrate + 0.4188 41.88%
CYP3A4 inhibition - 0.8775 87.75%
CYP2C9 inhibition - 0.7068 70.68%
CYP2C19 inhibition - 0.7167 71.67%
CYP2D6 inhibition - 0.7177 71.77%
CYP1A2 inhibition + 0.6935 69.35%
CYP2C8 inhibition - 0.7105 71.05%
CYP inhibitory promiscuity - 0.8805 88.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Warning 0.4930 49.30%
Eye corrosion - 0.9928 99.28%
Eye irritation + 0.9534 95.34%
Skin irritation - 0.6415 64.15%
Skin corrosion - 0.9435 94.35%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6471 64.71%
Micronuclear + 0.7259 72.59%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.7470 74.70%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4944 49.44%
Acute Oral Toxicity (c) III 0.4779 47.79%
Estrogen receptor binding + 0.9470 94.70%
Androgen receptor binding + 0.8339 83.39%
Thyroid receptor binding + 0.6603 66.03%
Glucocorticoid receptor binding + 0.8886 88.86%
Aromatase binding + 0.8603 86.03%
PPAR gamma + 0.8334 83.34%
Honey bee toxicity - 0.7841 78.41%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8519 85.19%

Targets

Top

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 99.45% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.42% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.16% 93.40%
CHEMBL1951 P21397 Monoamine oxidase A 93.10% 91.49%
CHEMBL236 P41143 Delta opioid receptor 92.27% 99.35%
CHEMBL2581 P07339 Cathepsin D 90.70% 98.95%
CHEMBL242 Q92731 Estrogen receptor beta 89.25% 98.35%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.65% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.92% 89.00%
CHEMBL3194 P02766 Transthyretin 86.99% 90.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.49% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.63% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.73% 93.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.83% 97.09%
CHEMBL4208 P20618 Proteasome component C5 82.46% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.91% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.34% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.21% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.10% 94.45%

Plants that contains it

Top
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.
Alpinia japonica

Cross-Links

Top
PubChem 13846691
LOTUS LTS0066107
wikiData Q105224475