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Curvulalide

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 f5733d25-fca6-4f86-a03a-039866b13964
Taxonomy Organoheterocyclic compounds > Oxocins
IUPAC Name (2R,3R,4S,5Z,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H14O5/c1-6-10(14)8(12)4-2-7(11)3-5-9(13)15-6/h2-8,10-12,14H,1H3/b4-2-,5-3-/t6-,7-,8+,10+/m1/s1
InChI Key XVHODQZCEHEBGN-UDYAGVMPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C10H14O5
Molecular Weight 214.21 g/mol
Exact Mass 214.08412354 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.87
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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(2R,3R,4S,5Z,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
RefChem:128942
4R,7S,8R-trihydroxy-2Z,5E-decadien-9R-olide
CHEBI:207119

2D Structure

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2D Structure of Curvulalide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9205 92.05%
Caco-2 - 0.5910 59.10%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6194 61.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8684 86.84%
OATP1B3 inhibitior + 0.9818 98.18%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9771 97.71%
P-glycoprotein inhibitior - 0.9699 96.99%
P-glycoprotein substrate - 0.9508 95.08%
CYP3A4 substrate - 0.6151 61.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8927 89.27%
CYP3A4 inhibition - 0.9408 94.08%
CYP2C9 inhibition - 0.9464 94.64%
CYP2C19 inhibition - 0.9492 94.92%
CYP2D6 inhibition - 0.9709 97.09%
CYP1A2 inhibition - 0.8732 87.32%
CYP2C8 inhibition - 0.9842 98.42%
CYP inhibitory promiscuity - 0.9556 95.56%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5617 56.17%
Eye corrosion - 0.7964 79.64%
Eye irritation - 0.8472 84.72%
Skin irritation + 0.5875 58.75%
Skin corrosion - 0.6308 63.08%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7630 76.30%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8014 80.14%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.5118 51.18%
Acute Oral Toxicity (c) IV 0.5011 50.11%
Estrogen receptor binding - 0.7715 77.15%
Androgen receptor binding - 0.8856 88.56%
Thyroid receptor binding - 0.7200 72.00%
Glucocorticoid receptor binding + 0.6242 62.42%
Aromatase binding - 0.8522 85.22%
PPAR gamma - 0.8196 81.96%
Honey bee toxicity - 0.9163 91.63%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.6439 64.39%

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
CHEMBL1293294 P51151 Ras-related protein Rab-9A 93.18% 87.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.63% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.69% 95.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.10% 81.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.12% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.03% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 82.96% 94.73%
CHEMBL2581 P07339 Cathepsin D 82.76% 98.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139588086
LOTUS LTS0008769
wikiData Q105342892