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Halichoblelide

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 9a8b6bed-111d-4222-b583-6cdaf8e67384
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(2R,3R,4S,5S)-3-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5-methyloxolan-2-yl] (2S,3R,4S)-4-[(2S,3S,4E,6E,10S,11S,12E,14E)-10-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H86O19/c1-13-36-33(10)73-54(64,25-40(36)68-43-23-38(55)47(61)34(11)65-43)31(8)46(60)29(6)50-27(4)20-16-18-21-41(57)69-49(26(3)19-15-17-22-42(58)70-50)28(5)45(59)30(7)52(63)72-53-51(37(14-2)32(9)67-53)71-44-24-39(56)48(62)35(12)66-44/h15-22,26-40,43-51,53,55-56,59-62,64H,13-14,23-25H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t26-,27-,28-,29-,30-,31-,32-,33+,34-,35-,36+,37-,38-,39-,40+,43-,44-,45+,46+,47+,48+,49-,50-,51+,53+,54+/m0/s1
InChI Key WHGMZPUQBXTMDL-FLCDBGADSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H86O19
Molecular Weight 1039.20 g/mol
Exact Mass 1038.57633051 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 3.91
H-Bond Acceptor 19
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Halichoblelide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4737 47.37%
Caco-2 - 0.8652 86.52%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7521 75.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8512 85.12%
OATP1B3 inhibitior + 0.8573 85.73%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9750 97.50%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.7582 75.82%
CYP3A4 substrate + 0.7091 70.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8868 88.68%
CYP3A4 inhibition - 0.5286 52.86%
CYP2C9 inhibition - 0.8928 89.28%
CYP2C19 inhibition - 0.8428 84.28%
CYP2D6 inhibition - 0.9344 93.44%
CYP1A2 inhibition - 0.9359 93.59%
CYP2C8 inhibition + 0.5216 52.16%
CYP inhibitory promiscuity - 0.9190 91.90%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6333 63.33%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9016 90.16%
Skin irritation - 0.6582 65.82%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8185 81.85%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.6569 65.69%
skin sensitisation - 0.8766 87.66%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8849 88.49%
Acute Oral Toxicity (c) III 0.3910 39.10%
Estrogen receptor binding + 0.8230 82.30%
Androgen receptor binding + 0.6309 63.09%
Thyroid receptor binding + 0.6330 63.30%
Glucocorticoid receptor binding + 0.8097 80.97%
Aromatase binding + 0.5975 59.75%
PPAR gamma + 0.8190 81.90%
Honey bee toxicity - 0.5587 55.87%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9720 97.20%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.45% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.37% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.82% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.69% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 91.68% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.08% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.78% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.75% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 90.73% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 88.01% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.77% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.99% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.92% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.52% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.42% 95.89%
CHEMBL1871 P10275 Androgen Receptor 84.36% 96.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.27% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.27% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.26% 91.07%
CHEMBL4208 P20618 Proteasome component C5 83.18% 90.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.88% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.48% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.27% 86.33%
CHEMBL259 P32245 Melanocortin receptor 4 82.27% 95.38%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.65% 96.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.53% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.23% 99.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.56% 98.05%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.37% 97.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 21632522
LOTUS LTS0188273
wikiData Q77509111