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(1R,2S,5S,8E,10E,12S,14R,16S,19R,20S,24S,27R,28R,29R,32R,33S,35S)-14-[(2R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-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 d908a667-7fb4-4310-b2e7-6bbad6e1f6d5
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Pectenotoxins and derivatives
IUPAC Name (1R,2S,5S,8E,10E,12S,14R,16S,19R,20S,24S,27R,28R,29R,32R,33S,35S)-14-[(2R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3/b10-9+,26-20+/t27?,28?,29-,31+,32+,33-,34+,35+,36+,37-,38+,39?,40-,42+,43-,44+,45+,46-,47+/m1/s1
InChI Key KJWMGLBVDNMNQW-JAYLBUKBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H70O15
Molecular Weight 875.00 g/mol
Exact Mass 874.47147152 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 4.23
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,5S,8E,10E,12S,14R,16S,19R,20S,24S,27R,28R,29R,32R,33S,35S)-14-[(2R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7986 79.86%
Caco-2 - 0.8661 86.61%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8534 85.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7982 79.82%
OATP1B3 inhibitior + 0.9244 92.44%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9804 98.04%
P-glycoprotein inhibitior + 0.7724 77.24%
P-glycoprotein substrate + 0.7645 76.45%
CYP3A4 substrate + 0.7488 74.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8852 88.52%
CYP3A4 inhibition - 0.8629 86.29%
CYP2C9 inhibition - 0.8708 87.08%
CYP2C19 inhibition - 0.8856 88.56%
CYP2D6 inhibition - 0.9502 95.02%
CYP1A2 inhibition - 0.8784 87.84%
CYP2C8 inhibition + 0.7732 77.32%
CYP inhibitory promiscuity - 0.9641 96.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5288 52.88%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9096 90.96%
Skin irritation - 0.5648 56.48%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.5819 58.19%
Human Ether-a-go-go-Related Gene inhibition + 0.7213 72.13%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5462 54.62%
skin sensitisation - 0.9150 91.50%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5945 59.45%
Acute Oral Toxicity (c) I 0.6415 64.15%
Estrogen receptor binding + 0.7963 79.63%
Androgen receptor binding + 0.7612 76.12%
Thyroid receptor binding + 0.5286 52.86%
Glucocorticoid receptor binding + 0.7515 75.15%
Aromatase binding + 0.6030 60.30%
PPAR gamma + 0.7578 75.78%
Honey bee toxicity - 0.6457 64.57%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9769 97.69%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.11% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.20% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.18% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.96% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.75% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.25% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.45% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.32% 95.50%
CHEMBL2581 P07339 Cathepsin D 90.25% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.22% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.62% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.99% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.08% 100.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.75% 96.39%
CHEMBL1902 P62942 FK506-binding protein 1A 86.16% 97.05%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.43% 96.95%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.85% 87.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.26% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.85% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.75% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.86% 93.04%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.08% 96.90%
CHEMBL299 P17252 Protein kinase C alpha 81.39% 98.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.03% 91.07%

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 101609259
LOTUS LTS0229321
wikiData Q105142005