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(8,18-Dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxospiro[5,21,25-trioxaoctacyclo[13.10.2.13,7.13,13.02,14.019,27.022,26.011,29]nonacosa-1(26),2(14),7,9,11(29),15(27),16,18-octaene-24,2'-oxolane]-28-yl) acetate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 4a9e3d37-cfb8-41cc-a1fe-3bff9c779436
Taxonomy Benzenoids > Dibenzocycloheptenes
IUPAC Name (8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxospiro[5,21,25-trioxaoctacyclo[13.10.2.13,7.13,13.02,14.019,27.022,26.011,29]nonacosa-1(26),2(14),7,9,11(29),15(27),16,18-octaene-24,2'-oxolane]-28-yl) acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H30O11/c1-11-6-16(37)21-24-19(11)25-26-29(39)20-12(2)7-17(38)22-27(20)34(10-42-32(22)40,31(26)44-15(5)36)28(25)30-23(24)18(45-33(21)41)8-35(46-30)14(4)13(3)9-43-35/h6-7,13-14,18,26,31,37-38H,8-10H2,1-5H3
InChI Key DRXWKPQGLRATIJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H30O11
Molecular Weight 626.60 g/mol
Exact Mass 626.17881177 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.54
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8,18-Dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxospiro[5,21,25-trioxaoctacyclo[13.10.2.13,7.13,13.02,14.019,27.022,26.011,29]nonacosa-1(26),2(14),7,9,11(29),15(27),16,18-octaene-24,2'-oxolane]-28-yl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9578 95.78%
Caco-2 - 0.7562 75.62%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7965 79.65%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8701 87.01%
OATP1B3 inhibitior + 0.9179 91.79%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9253 92.53%
P-glycoprotein inhibitior + 0.8236 82.36%
P-glycoprotein substrate + 0.6080 60.80%
CYP3A4 substrate + 0.6938 69.38%
CYP2C9 substrate - 0.5915 59.15%
CYP2D6 substrate - 0.8765 87.65%
CYP3A4 inhibition - 0.8683 86.83%
CYP2C9 inhibition - 0.8073 80.73%
CYP2C19 inhibition - 0.7674 76.74%
CYP2D6 inhibition - 0.9469 94.69%
CYP1A2 inhibition - 0.7505 75.05%
CYP2C8 inhibition + 0.7275 72.75%
CYP inhibitory promiscuity - 0.9025 90.25%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5790 57.90%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8734 87.34%
Skin irritation - 0.8229 82.29%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis + 0.5763 57.63%
Human Ether-a-go-go-Related Gene inhibition - 0.6323 63.23%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8691 86.91%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.6617 66.17%
Acute Oral Toxicity (c) III 0.3953 39.53%
Estrogen receptor binding + 0.8322 83.22%
Androgen receptor binding + 0.7749 77.49%
Thyroid receptor binding + 0.5503 55.03%
Glucocorticoid receptor binding + 0.8402 84.02%
Aromatase binding + 0.7398 73.98%
PPAR gamma + 0.7193 71.93%
Honey bee toxicity - 0.7003 70.03%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9969 99.69%

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 99.51% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.52% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.25% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.09% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.02% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.96% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 91.71% 91.19%
CHEMBL2581 P07339 Cathepsin D 91.35% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.71% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.31% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.10% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.55% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.40% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.19% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.79% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.69% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.62% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.60% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.26% 97.14%
CHEMBL2535 P11166 Glucose transporter 84.70% 98.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.01% 93.40%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.95% 93.03%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.08% 97.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.78% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 81.47% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.08% 92.94%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.09% 96.39%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163064220
LOTUS LTS0028317
wikiData Q103818670