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Isocladospolide 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 6956fac7-d571-4d02-821f-064b6974c2d5
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name 2-(1,7-dihydroxyoctyl)-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H20O4/c1-9(13)5-3-2-4-6-10(14)11-7-8-12(15)16-11/h7-11,13-14H,2-6H2,1H3
InChI Key XQIRBHFARGUNIX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H20O4
Molecular Weight 228.28 g/mol
Exact Mass 228.13615911 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.16
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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XQIRBHFARGUNIX-UHFFFAOYSA-
InChI=1/C12H20O4/c1-9(13)5-3-2-4-6-10(14)11-7-8-12(15)16-11/h7-11,13-14H,2-6H2,1H3

2D Structure

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2D Structure of Isocladospolide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9497 94.97%
Caco-2 - 0.5289 52.89%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7466 74.66%
OATP2B1 inhibitior - 0.8520 85.20%
OATP1B1 inhibitior + 0.9434 94.34%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.9670 96.70%
P-glycoprotein inhibitior - 0.9583 95.83%
P-glycoprotein substrate - 0.8869 88.69%
CYP3A4 substrate - 0.5419 54.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8902 89.02%
CYP3A4 inhibition - 0.8776 87.76%
CYP2C9 inhibition - 0.9245 92.45%
CYP2C19 inhibition - 0.8145 81.45%
CYP2D6 inhibition - 0.9494 94.94%
CYP1A2 inhibition - 0.6976 69.76%
CYP2C8 inhibition - 0.9755 97.55%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9528 95.28%
Carcinogenicity (trinary) Non-required 0.6743 67.43%
Eye corrosion - 0.9531 95.31%
Eye irritation - 0.7803 78.03%
Skin irritation + 0.5466 54.66%
Skin corrosion - 0.8739 87.39%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7007 70.07%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.5067 50.67%
skin sensitisation - 0.8263 82.63%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5340 53.40%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6177 61.77%
Acute Oral Toxicity (c) III 0.5218 52.18%
Estrogen receptor binding - 0.6653 66.53%
Androgen receptor binding - 0.8275 82.75%
Thyroid receptor binding - 0.5644 56.44%
Glucocorticoid receptor binding - 0.4730 47.30%
Aromatase binding - 0.8451 84.51%
PPAR gamma - 0.5557 55.57%
Honey bee toxicity - 0.9455 94.55%
Biodegradation + 0.6000 60.00%
Crustacea aquatic toxicity - 0.5638 56.38%
Fish aquatic toxicity + 0.8976 89.76%

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
CHEMBL2581 P07339 Cathepsin D 93.35% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.96% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.82% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.30% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.76% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.87% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.99% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.51% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.13% 100.00%

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 9815998
LOTUS LTS0230376
wikiData Q105339730