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19-But-1-enyl-15-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

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 bf08d21a-a39c-4484-ac25-32374bbf4bcc
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 19-but-1-enyl-15-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILES (Canonical) CCC=CC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6C(C(C(C(O6)CO)O)OC)O
SMILES (Isomeric) CCC=CC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6C(C(C(C(O6)CO)O)OC)O
InChI InChI=1S/C42H64O14/c1-8-9-11-24-12-10-13-31(55-41-36(47)38(49-5)35(46)32(20-43)56-41)21(2)34(45)30-18-28-26(29(30)19-33(44)53-24)15-14-23-16-25(17-27(23)28)54-42-40(51-7)39(50-6)37(48-4)22(3)52-42/h9,11,14-15,18,21-29,31-32,35-43,46-47H,8,10,12-13,16-17,19-20H2,1-7H3
InChI Key RLAMOQHIASHHBE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O14
Molecular Weight 792.90 g/mol
Exact Mass 792.42960671 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.04
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 19-But-1-enyl-15-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9402 94.02%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8170 81.70%
OATP2B1 inhibitior - 0.8631 86.31%
OATP1B1 inhibitior + 0.7838 78.38%
OATP1B3 inhibitior + 0.9251 92.51%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9618 96.18%
P-glycoprotein inhibitior + 0.7311 73.11%
P-glycoprotein substrate + 0.6897 68.97%
CYP3A4 substrate + 0.7183 71.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9023 90.23%
CYP3A4 inhibition - 0.7895 78.95%
CYP2C9 inhibition - 0.9103 91.03%
CYP2C19 inhibition - 0.8899 88.99%
CYP2D6 inhibition - 0.9245 92.45%
CYP1A2 inhibition - 0.8509 85.09%
CYP2C8 inhibition + 0.6972 69.72%
CYP inhibitory promiscuity - 0.8312 83.12%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6552 65.52%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9197 91.97%
Skin irritation - 0.6451 64.51%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7344 73.44%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.9026 90.26%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7786 77.86%
Acute Oral Toxicity (c) III 0.4898 48.98%
Estrogen receptor binding + 0.8099 80.99%
Androgen receptor binding + 0.6888 68.88%
Thyroid receptor binding - 0.5306 53.06%
Glucocorticoid receptor binding + 0.6640 66.40%
Aromatase binding - 0.4862 48.62%
PPAR gamma + 0.7014 70.14%
Honey bee toxicity + 0.6408 64.08%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9156 91.56%

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 97.63% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.04% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.49% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.14% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.14% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.63% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.42% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.12% 85.14%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.81% 86.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.77% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.79% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.73% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.63% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 84.95% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 84.93% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 84.69% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.43% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.12% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.00% 90.08%
CHEMBL340 P08684 Cytochrome P450 3A4 81.98% 91.19%
CHEMBL1902 P62942 FK506-binding protein 1A 81.94% 97.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.51% 92.94%

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 162874934
LOTUS LTS0000951
wikiData Q105239738