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11-[5-[5-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione

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 014b735b-9612-47e6-942a-51ef5dae0a47
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 11-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione
SMILES (Canonical) CCC1=CC(CC(C(C(CCCC2(C=C(C(CC23C(=O)C(=C(C4(C1C(=CC5C4C(C(=O)CC5O)C)C)CC)O)C(=O)O3)C)C)C)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)OC8CC(C(C(O8)C)O)O)OC)O)O)C)CO
SMILES (Isomeric) CCC1=CC(CC(C(C(CCCC2(C=C(C(CC23C(=O)C(=C(C4(C1C(=CC5C4C(C(=O)CC5O)C)C)CC)O)C(=O)O3)C)C)C)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)OC8CC(C(C(O8)C)O)O)OC)O)O)C)CO
InChI InChI=1S/C61H94O18/c1-14-38-21-37(27-62)19-30(5)51(76-45-24-43(66)52(35(10)74-45)78-58-50(68)54(72-13)53(36(11)75-58)77-44-23-42(65)49(67)34(9)73-44)28(3)17-16-18-59(12)25-31(6)32(7)26-61(59)56(70)46(57(71)79-61)55(69)60(15-2)47(38)29(4)20-39-41(64)22-40(63)33(8)48(39)60/h20-21,25,28,30,32-37,39,41-45,47-54,58,62,64-69H,14-19,22-24,26-27H2,1-13H3
InChI Key SLQNFPCCYFFOTE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H94O18
Molecular Weight 1115.40 g/mol
Exact Mass 1114.64401615 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 6.25
H-Bond Acceptor 18
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-[5-[5-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-16,26-diethyl-21,27-dihydroxy-14-(hydroxymethyl)-3,4,6,10,12,18,24-heptamethyl-30-oxapentacyclo[26.2.1.01,6.017,26.020,25]hentriaconta-4,15,18,27-tetraene-23,29,31-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9750 97.50%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8411 84.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8117 81.17%
OATP1B3 inhibitior + 0.9458 94.58%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9861 98.61%
P-glycoprotein inhibitior + 0.7474 74.74%
P-glycoprotein substrate + 0.8187 81.87%
CYP3A4 substrate + 0.7489 74.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8834 88.34%
CYP3A4 inhibition + 0.5443 54.43%
CYP2C9 inhibition - 0.8665 86.65%
CYP2C19 inhibition - 0.9290 92.90%
CYP2D6 inhibition - 0.9504 95.04%
CYP1A2 inhibition - 0.9037 90.37%
CYP2C8 inhibition + 0.7836 78.36%
CYP inhibitory promiscuity - 0.9449 94.49%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4708 47.08%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8997 89.97%
Skin irritation + 0.5763 57.63%
Skin corrosion - 0.9362 93.62%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7192 71.92%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5502 55.02%
skin sensitisation - 0.9156 91.56%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7731 77.31%
Acute Oral Toxicity (c) III 0.4194 41.94%
Estrogen receptor binding + 0.8011 80.11%
Androgen receptor binding + 0.7574 75.74%
Thyroid receptor binding + 0.6357 63.57%
Glucocorticoid receptor binding + 0.8152 81.52%
Aromatase binding + 0.6148 61.48%
PPAR gamma + 0.8378 83.78%
Honey bee toxicity - 0.6124 61.24%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9604 96.04%

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 99.38% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.28% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.62% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.34% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.17% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 94.94% 89.63%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.04% 95.58%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.07% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.47% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.93% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.96% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 88.60% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.87% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.06% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.82% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.60% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 85.91% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.80% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.10% 92.62%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.18% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.99% 99.23%

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 76215783
LOTUS LTS0236608
wikiData Q104197414