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8,16-Bis[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-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 7e415474-7e11-4dbf-8ce4-f250101db73a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 8,16-bis[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H92O18/c1-15-39-35(11)73-55(65,25-43(39)69-45-23-41(57)49(61)37(13)67-45)33(9)47(59)31(7)51-27(3)19-17-21-30(6)54(64)72-52(28(4)20-18-22-29(5)53(63)71-51)32(8)48(60)34(10)56(66)26-44(40(16-2)36(12)74-56)70-46-24-42(58)50(62)38(14)68-46/h17-22,27-28,31-52,57-62,65-66H,15-16,23-26H2,1-14H3
InChI Key VKUKIBXGSJGOCU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H92O18
Molecular Weight 1053.30 g/mol
Exact Mass 1052.62836608 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 4.90
H-Bond Acceptor 18
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8,16-Bis[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5673 56.73%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7519 75.19%
OATP2B1 inhibitior - 0.8634 86.34%
OATP1B1 inhibitior + 0.8650 86.50%
OATP1B3 inhibitior + 0.8892 88.92%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9429 94.29%
P-glycoprotein inhibitior + 0.7413 74.13%
P-glycoprotein substrate + 0.6798 67.98%
CYP3A4 substrate + 0.6800 68.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.6843 68.43%
CYP2C9 inhibition - 0.8926 89.26%
CYP2C19 inhibition - 0.8084 80.84%
CYP2D6 inhibition - 0.9235 92.35%
CYP1A2 inhibition - 0.9524 95.24%
CYP2C8 inhibition - 0.6476 64.76%
CYP inhibitory promiscuity - 0.9463 94.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6709 67.09%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.6468 64.68%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8226 82.26%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5869 58.69%
skin sensitisation - 0.8390 83.90%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7313 73.13%
Acute Oral Toxicity (c) III 0.5245 52.45%
Estrogen receptor binding + 0.8191 81.91%
Androgen receptor binding + 0.6903 69.03%
Thyroid receptor binding + 0.6622 66.22%
Glucocorticoid receptor binding + 0.7910 79.10%
Aromatase binding + 0.6196 61.96%
PPAR gamma + 0.8196 81.96%
Honey bee toxicity - 0.6114 61.14%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9736 97.36%

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 97.77% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.43% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.93% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.59% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.13% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 92.60% 95.93%
CHEMBL2581 P07339 Cathepsin D 90.03% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.93% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.58% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.52% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 87.36% 94.73%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.98% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.70% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.42% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.79% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 84.51% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.33% 96.61%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.86% 94.80%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.16% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.45% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.05% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.61% 92.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.56% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.34% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.21% 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 163068909
LOTUS LTS0039008
wikiData Q104199556