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CID 6438451

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 711d9cc9-4b89-4703-a8f0-2942a0227893
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 3-[[(1R,17E,30R,31R,32S)-14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid
SMILES (Canonical) CCCCC(=O)OC1CC(OC(C1O)C)OC(C)C(C)C(C(C)C(C(C)C2C(C3C(O3)C(CCCC(CC(CC4CC(C(C(O4)(CC(C(CCC(CC(CC(CC=CC(=O)O2)O)O)O)C)O)O)O)O)O)OC(=O)CC(=O)O)O)C)O)O
SMILES (Isomeric) CCCCC(=O)OC1CC(OC(C1O)C)OC(C)C(C)C(C(C)C(C(C)C2C(C3C(O3)C(CCCC(CC(C[C@@H]4C[C@@H]([C@H]([C@](O4)(CC(C(CCC(CC(CC(C/C=C/C(=O)O2)O)O)O)C)O)O)O)O)O)OC(=O)CC(=O)O)O)C)O)O
InChI InChI=1S/C57H98O24/c1-9-10-16-46(67)78-44-25-49(76-34(8)52(44)72)75-33(7)29(3)50(70)30(4)51(71)31(5)53-32(6)54-55(80-54)41(62)15-12-14-39(77-48(69)26-45(65)66)22-38(61)23-40-24-42(63)56(73)57(74,81-40)27-43(64)28(2)18-19-36(59)21-37(60)20-35(58)13-11-17-47(68)79-53/h11,17,28-44,49-56,58-64,70-74H,9-10,12-16,18-27H2,1-8H3,(H,65,66)/b17-11+/t28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40-,41?,42+,43?,44?,49?,50?,51?,52?,53?,54?,55?,56-,57-/m1/s1
InChI Key MVSIZSYJQDRVAV-FSWGJMNFSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C57H98O24
Molecular Weight 1167.40 g/mol
Exact Mass 1166.64480399 g/mol
Topological Polar Surface Area (TPSA) 399.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.18
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 15

Synonyms

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179041-27-1
3-[[(1R,17E,30R,31R,32S)-14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid
Propanedioic acid, mono(14-(6-((2,6-dideoxy-3-O-(1-oxopentyl)-beta-D-lyxo-hexopyranosyl)oxy)-2,4-dihydroxy-1,3,5-trimethylheptyl)-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo(28.3.1.0(sup 10,12))tetratriacont-17-en-5-yl) ester
3-[[2,4-dihydroxy-6-(5-hydroxy-6-methyl-4-pentanoyloxy-tetrahydropyran-2-yl)oxy-1,3,5-trimethyl-heptyl]-nonahydroxy-dimethyl-oxo-[?]yl]oxy-3-oxo-propanoic acid
Propanedioic acid, mono(14-(6-((2,6-dideoxy-3-O-(1-oxopentyl)-.beta.-D-lyxo-hexopyranosyl)oxy)-2,4-dihydroxy-1,3,5-trimethylheptyl)-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo(28.3.1.0(sup 10,12))tetratriacont-17-en-5-yl) ester

2D Structure

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2D Structure of CID 6438451

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5199 51.99%
Caco-2 - 0.8661 86.61%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7106 71.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8078 80.78%
OATP1B3 inhibitior - 0.2504 25.04%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8862 88.62%
P-glycoprotein inhibitior + 0.7405 74.05%
P-glycoprotein substrate + 0.8462 84.62%
CYP3A4 substrate + 0.7433 74.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8871 88.71%
CYP3A4 inhibition + 0.6657 66.57%
CYP2C9 inhibition - 0.8868 88.68%
CYP2C19 inhibition - 0.8230 82.30%
CYP2D6 inhibition - 0.9377 93.77%
CYP1A2 inhibition - 0.9163 91.63%
CYP2C8 inhibition + 0.8023 80.23%
CYP inhibitory promiscuity - 0.9748 97.48%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7068 70.68%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.6101 61.01%
Skin corrosion - 0.9204 92.04%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7207 72.07%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.5002 50.02%
skin sensitisation - 0.8824 88.24%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7214 72.14%
Acute Oral Toxicity (c) III 0.4813 48.13%
Estrogen receptor binding + 0.8383 83.83%
Androgen receptor binding + 0.6198 61.98%
Thyroid receptor binding + 0.6311 63.11%
Glucocorticoid receptor binding + 0.7774 77.74%
Aromatase binding + 0.6240 62.40%
PPAR gamma + 0.8173 81.73%
Honey bee toxicity - 0.6778 67.78%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9768 97.68%

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
CHEMBL2581 P07339 Cathepsin D 98.22% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.09% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.68% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 94.17% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.47% 96.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.42% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.20% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 92.87% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.53% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.40% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.01% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.65% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.11% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.93% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.10% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.57% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.20% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 87.33% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.16% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.84% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.52% 96.90%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.86% 96.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.81% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.36% 96.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.99% 97.25%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.86% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.62% 100.00%
CHEMBL5028 O14672 ADAM10 84.47% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.44% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.60% 90.71%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.07% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.06% 94.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.86% 96.61%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 82.63% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.48% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 82.22% 95.93%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.18% 82.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.75% 92.62%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.02% 83.00%
CHEMBL4072 P07858 Cathepsin B 80.77% 93.67%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.49% 95.50%

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 6438451
LOTUS LTS0183786
wikiData Q105173254