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(21-Hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.02,12.06,9.019,23]tetracosa-4,16,18,23-tetraen-5-yl)methyl 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 a0f2270f-33d2-4117-a522-49a980a6c2cb
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name (21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.02,12.06,9.019,23]tetracosa-4,16,18,23-tetraen-5-yl)methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H50O10/c1-8-9-10-11-12-23-13-21-14-25(37)29-19(2)28(21)31(43-23)30-26(41-7)15-22(18-42-20(3)36)24-16-33(4,5)35(24,40)27(38)17-34(30,6)45-44-32(29)39/h14-15,23-24,26-27,30-31,37-38,40H,8-13,16-18H2,1-7H3
InChI Key HOCDVFMNFJTYFE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H50O10
Molecular Weight 630.80 g/mol
Exact Mass 630.34039779 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 5.18
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (21-Hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.02,12.06,9.019,23]tetracosa-4,16,18,23-tetraen-5-yl)methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9651 96.51%
Caco-2 - 0.7797 77.97%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7986 79.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8100 81.00%
OATP1B3 inhibitior + 0.8652 86.52%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9841 98.41%
P-glycoprotein inhibitior + 0.8032 80.32%
P-glycoprotein substrate + 0.7264 72.64%
CYP3A4 substrate + 0.7403 74.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8704 87.04%
CYP3A4 inhibition + 0.6580 65.80%
CYP2C9 inhibition - 0.7289 72.89%
CYP2C19 inhibition - 0.6485 64.85%
CYP2D6 inhibition - 0.8964 89.64%
CYP1A2 inhibition - 0.5484 54.84%
CYP2C8 inhibition + 0.7744 77.44%
CYP inhibitory promiscuity - 0.9030 90.30%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6128 61.28%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9229 92.29%
Skin irritation - 0.7161 71.61%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3953 39.53%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5903 59.03%
skin sensitisation - 0.8502 85.02%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.6032 60.32%
Acute Oral Toxicity (c) III 0.4627 46.27%
Estrogen receptor binding + 0.8373 83.73%
Androgen receptor binding + 0.7616 76.16%
Thyroid receptor binding - 0.5202 52.02%
Glucocorticoid receptor binding + 0.8604 86.04%
Aromatase binding + 0.7931 79.31%
PPAR gamma + 0.6639 66.39%
Honey bee toxicity - 0.7762 77.62%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6675 66.75%
Fish aquatic toxicity + 0.9959 99.59%

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 99.33% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.29% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 98.26% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.95% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.56% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.30% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.77% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.55% 96.95%
CHEMBL2996 Q05655 Protein kinase C delta 93.14% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.82% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.78% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.34% 99.23%
CHEMBL217 P14416 Dopamine D2 receptor 88.38% 95.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.13% 82.38%
CHEMBL3401 O75469 Pregnane X receptor 86.74% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.25% 97.21%
CHEMBL5255 O00206 Toll-like receptor 4 84.99% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.82% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.77% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.89% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.35% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.85% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.22% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.88% 95.89%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.73% 80.33%

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 75237021
LOTUS LTS0162625
wikiData Q104168043