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Bispolide B2b

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 f526cd2c-e5b6-4b43-a0db-1f35cb07c8f0
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 10-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[4-[5-ethyl-2-methoxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H102O19/c1-14-41-22-20-24-43(16-3)59(35(7)48(65)31-62(73)33-50(45(18-5)37(9)81-62)77-54-30-47(64)55(69)39(11)75-54)79-52(67)28-26-42(15-2)23-21-25-44(17-4)60(80-53(68)29-27-41)36(8)49(66)32-63(74-13)34-51(46(19-6)38(10)82-63)78-61-58(72)57(71)56(70)40(12)76-61/h20-29,35-40,43-51,54-61,64-66,69-73H,14-19,30-34H2,1-13H3
InChI Key JZUWMNDFGYWJGS-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C63H102O19
Molecular Weight 1163.50 g/mol
Exact Mass 1162.70153102 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP 8.20
Atomic LogP (AlogP) 6.70
H-Bond Acceptor 19
H-Bond Donor 8
Rotatable Bonds 19

Synonyms

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10-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[4-[5-ethyl-2-methoxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
10-(4-(4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl)-5,9,15,19-tetraethyl-20-(4-(5-ethyl-2-methoxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)-3-hydroxybutan-2-yl)-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
RefChem:120511
CHEBI:221070

2D Structure

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2D Structure of Bispolide B2b

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5638 56.38%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7034 70.34%
OATP2B1 inhibitior - 0.8668 86.68%
OATP1B1 inhibitior + 0.8486 84.86%
OATP1B3 inhibitior + 0.9007 90.07%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9824 98.24%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.7885 78.85%
CYP3A4 substrate + 0.7228 72.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8874 88.74%
CYP3A4 inhibition - 0.7667 76.67%
CYP2C9 inhibition - 0.8990 89.90%
CYP2C19 inhibition - 0.8101 81.01%
CYP2D6 inhibition - 0.9140 91.40%
CYP1A2 inhibition - 0.9499 94.99%
CYP2C8 inhibition + 0.6688 66.88%
CYP inhibitory promiscuity - 0.9544 95.44%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6678 66.78%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.6809 68.09%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8227 82.27%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5585 55.85%
skin sensitisation - 0.8503 85.03%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8901 89.01%
Acute Oral Toxicity (c) III 0.4870 48.70%
Estrogen receptor binding + 0.8135 81.35%
Androgen receptor binding + 0.6862 68.62%
Thyroid receptor binding + 0.6896 68.96%
Glucocorticoid receptor binding + 0.8127 81.27%
Aromatase binding + 0.5855 58.55%
PPAR gamma + 0.8340 83.40%
Honey bee toxicity - 0.6065 60.65%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9486 94.86%

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 99.84% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.46% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.34% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.84% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.15% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.66% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.56% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.12% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.80% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 87.50% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.28% 99.23%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.06% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.99% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.47% 92.78%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.03% 96.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.76% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.19% 97.14%
CHEMBL1871 P10275 Androgen Receptor 82.90% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.43% 100.00%
CHEMBL4208 P20618 Proteasome component C5 82.06% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 81.89% 98.59%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.64% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.50% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.14% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.10% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 80.29% 90.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.03% 89.50%

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 91293665
LOTUS LTS0002468
wikiData Q77505221