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Bispolide B1

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 414f53fd-a0d0-41f7-ad12-8074bba8a1e4
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-hydroxy-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/C62H100O19/c1-13-40-21-19-23-42(15-3)58(34(7)47(64)30-61(72)32-49(44(17-5)36(9)80-61)76-53-29-46(63)54(68)38(11)74-53)78-51(66)27-25-41(14-2)22-20-24-43(16-4)59(79-52(67)28-26-40)35(8)48(65)31-62(73)33-50(45(18-6)37(10)81-62)77-60-57(71)56(70)55(69)39(12)75-60/h19-28,34-39,42-50,53-60,63-65,68-73H,13-18,29-33H2,1-12H3
InChI Key INCQULDVXZKQRX-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C62H100O19
Molecular Weight 1149.40 g/mol
Exact Mass 1148.68588096 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP 8.20
Atomic LogP (AlogP) 6.05
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 18

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-hydroxy-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-hydroxy-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:120509
CHEBI:217750

2D Structure

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2D Structure of Bispolide B1

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 - 0.8612 86.12%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7519 75.19%
OATP2B1 inhibitior - 0.8666 86.66%
OATP1B1 inhibitior + 0.8648 86.48%
OATP1B3 inhibitior + 0.8892 88.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9848 98.48%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate + 0.7616 76.16%
CYP3A4 substrate + 0.7034 70.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8874 88.74%
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 + 0.5742 57.42%
CYP inhibitory promiscuity - 0.9463 94.63%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6709 67.09%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8988 89.88%
Skin irritation - 0.6468 64.68%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8309 83.09%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5385 53.85%
skin sensitisation - 0.8390 83.90%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8745 87.45%
Acute Oral Toxicity (c) III 0.5245 52.45%
Estrogen receptor binding + 0.8125 81.25%
Androgen receptor binding + 0.6751 67.51%
Thyroid receptor binding + 0.6925 69.25%
Glucocorticoid receptor binding + 0.8095 80.95%
Aromatase binding + 0.5914 59.14%
PPAR gamma + 0.8328 83.28%
Honey bee toxicity - 0.6392 63.92%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
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 99.77% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.18% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.12% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.25% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.24% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.87% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.59% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 88.78% 95.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.75% 92.86%
CHEMBL4072 P07858 Cathepsin B 87.05% 93.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.98% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.84% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.62% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.02% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.92% 96.47%
CHEMBL4208 P20618 Proteasome component C5 83.36% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.11% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.42% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.76% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.49% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.26% 90.17%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.18% 92.78%
CHEMBL255 P29275 Adenosine A2b receptor 80.99% 98.59%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.76% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.29% 94.00%

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 90924384
LOTUS LTS0170783
wikiData Q77500974