(1R,6R,7R,8S,10R,11S,13R)-7,8,11-trihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one

Details

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Internal ID 6a270070-9e64-4944-a44c-ff9ee42faa72
Taxonomy Organoheterocyclic compounds > Lactones
IUPAC Name (1R,6R,7R,8S,10R,11S,13R)-7,8,11-trihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
SMILES (Canonical) CC1CC(C23C14CC(=O)OCC2(C(C(C4)(O3)O)(C)O)C)O
SMILES (Isomeric) C[C@@H]1C[C@@H]([C@@]23[C@]14CC(=O)OC[C@@]2([C@@]([C@](C4)(O3)O)(C)O)C)O
InChI InChI=1S/C15H22O6/c1-8-4-9(16)15-11(2)7-20-10(17)5-13(8,15)6-14(19,21-15)12(11,3)18/h8-9,16,18-19H,4-7H2,1-3H3/t8-,9+,11-,12-,13+,14+,15+/m1/s1
InChI Key LNAKLMRMQNPPRW-ZGCVOXQCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O6
Molecular Weight 298.33 g/mol
Exact Mass 298.14163842 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.06
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,6R,7R,8S,10R,11S,13R)-7,8,11-trihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9400 94.00%
Caco-2 - 0.5541 55.41%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6591 65.91%
OATP2B1 inhibitior - 0.8464 84.64%
OATP1B1 inhibitior + 0.9173 91.73%
OATP1B3 inhibitior + 0.9368 93.68%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8123 81.23%
P-glycoprotein inhibitior - 0.9019 90.19%
P-glycoprotein substrate - 0.6996 69.96%
CYP3A4 substrate + 0.5996 59.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8607 86.07%
CYP3A4 inhibition - 0.8593 85.93%
CYP2C9 inhibition - 0.9116 91.16%
CYP2C19 inhibition - 0.9008 90.08%
CYP2D6 inhibition - 0.9675 96.75%
CYP1A2 inhibition - 0.8172 81.72%
CYP2C8 inhibition - 0.8364 83.64%
CYP inhibitory promiscuity - 0.9881 98.81%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5829 58.29%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8377 83.77%
Skin irritation - 0.6338 63.38%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6092 60.92%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8807 88.07%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6104 61.04%
Acute Oral Toxicity (c) III 0.4142 41.42%
Estrogen receptor binding + 0.7126 71.26%
Androgen receptor binding + 0.6818 68.18%
Thyroid receptor binding - 0.5370 53.70%
Glucocorticoid receptor binding + 0.6328 63.28%
Aromatase binding + 0.6712 67.12%
PPAR gamma - 0.6447 64.47%
Honey bee toxicity - 0.8283 82.83%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9386 93.86%

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 91.25% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.29% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.95% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.86% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.40% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.31% 100.00%
CHEMBL2581 P07339 Cathepsin D 88.29% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.96% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.31% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.77% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.03% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.75% 96.95%
CHEMBL2996 Q05655 Protein kinase C delta 82.28% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.08% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 81.39% 91.49%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.38% 95.71%

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.
Illicium floridanum

Cross-Links

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PubChem 21581037
LOTUS LTS0203769
wikiData Q105154236