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Ushikulide B

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 2d15fe16-10b9-4672-bb3f-a2627203b96c
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (4Z)-7,9,11,12-tetrahydroxy-6'-(2-hydroxybutyl)-5',6,8,12,25-pentamethyl-18-(2-methylpropyl)spiro[2,22-dioxabicyclo[19.3.1]pentacosa-4,17-diene-23,2'-oxane]-3,19-dione
SMILES (Canonical) CCC(CC1C(CCC2(O1)CC3C(C(O2)CC(=O)C(=CCCCCC(C(CC(C(C(C(C=CC(=O)O3)C)O)C)O)O)(C)O)CC(C)C)C)C)O
SMILES (Isomeric) CCC(CC1C(CCC2(O1)CC3C(C(O2)CC(=O)C(=CCCCCC(C(CC(C(C(C(/C=C\C(=O)O3)C)O)C)O)O)(C)O)CC(C)C)C)C)O
InChI InChI=1S/C40H68O10/c1-9-30(41)20-33-25(4)16-18-40(49-33)23-35-28(7)34(50-40)21-32(43)29(19-24(2)3)13-11-10-12-17-39(8,47)36(44)22-31(42)27(6)38(46)26(5)14-15-37(45)48-35/h13-15,24-28,30-31,33-36,38,41-42,44,46-47H,9-12,16-23H2,1-8H3/b15-14-,29-13?
InChI Key SDCSOFPQBXHXPZ-ZWHAKWGUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H68O10
Molecular Weight 709.00 g/mol
Exact Mass 708.48124836 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.55
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ushikulide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8344 83.44%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7548 75.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7740 77.40%
OATP1B3 inhibitior - 0.2924 29.24%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9127 91.27%
P-glycoprotein inhibitior + 0.7403 74.03%
P-glycoprotein substrate + 0.7088 70.88%
CYP3A4 substrate + 0.6996 69.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8973 89.73%
CYP3A4 inhibition + 0.5083 50.83%
CYP2C9 inhibition - 0.8904 89.04%
CYP2C19 inhibition - 0.8333 83.33%
CYP2D6 inhibition - 0.9452 94.52%
CYP1A2 inhibition - 0.9485 94.85%
CYP2C8 inhibition + 0.6696 66.96%
CYP inhibitory promiscuity - 0.9707 97.07%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6482 64.82%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9209 92.09%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4188 41.88%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5149 51.49%
skin sensitisation - 0.8085 80.85%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9300 93.00%
Acute Oral Toxicity (c) III 0.5066 50.66%
Estrogen receptor binding + 0.7478 74.78%
Androgen receptor binding + 0.6977 69.77%
Thyroid receptor binding - 0.5453 54.53%
Glucocorticoid receptor binding + 0.7107 71.07%
Aromatase binding + 0.5983 59.83%
PPAR gamma + 0.6604 66.04%
Honey bee toxicity - 0.6984 69.84%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6032 60.32%
Fish aquatic toxicity + 0.9849 98.49%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.84% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 99.58% 89.63%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.15% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.93% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.72% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.70% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.52% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.68% 96.09%
CHEMBL204 P00734 Thrombin 93.45% 96.01%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.62% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.42% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.87% 92.88%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.84% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.73% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.22% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 89.11% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.38% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.35% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.00% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.32% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.04% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.24% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.12% 89.50%
CHEMBL3837 P07711 Cathepsin L 84.46% 96.61%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.03% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.90% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.44% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.44% 91.24%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.29% 85.11%
CHEMBL4208 P20618 Proteasome component C5 82.11% 90.00%
CHEMBL1902 P62942 FK506-binding protein 1A 81.57% 97.05%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.04% 90.24%
CHEMBL1871 P10275 Androgen Receptor 80.97% 96.43%

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 139587397
LOTUS LTS0153207
wikiData Q77565116