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Cucumin C

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 0817b9f1-c2a2-4c5b-9969-04483d1e9d8e
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name (1R,2R,3R,11S)-2,3,10,10-tetramethyl-12-oxatetracyclo[6.4.0.01,11.02,6]dodeca-5,7-diene-4,9-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H16O3/c1-7-10(16)6-8-5-9-11(17)13(2,3)12-15(9,18-12)14(7,8)4/h5-7,12H,1-4H3/t7-,12-,14+,15+/m0/s1
InChI Key ZPLMTMIKIAMSBW-QVEKHBHLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H16O3
Molecular Weight 244.28 g/mol
Exact Mass 244.109944368 g/mol
Topological Polar Surface Area (TPSA) 46.70 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.82
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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InChI=1/C15H16O3/c1-7-10(16)6-8-5-9-11(17)13(2,3)12-15(9,18-12)14(7,8)4/h5-7,12H,1-4H3/t7-,12-,14+,15+/m0/s

2D Structure

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2D Structure of Cucumin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9951 99.51%
Caco-2 + 0.8311 83.11%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.6630 66.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8707 87.07%
OATP1B3 inhibitior + 0.9774 97.74%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8877 88.77%
P-glycoprotein inhibitior - 0.8936 89.36%
P-glycoprotein substrate - 0.8452 84.52%
CYP3A4 substrate + 0.5386 53.86%
CYP2C9 substrate - 0.8198 81.98%
CYP2D6 substrate - 0.8747 87.47%
CYP3A4 inhibition - 0.8759 87.59%
CYP2C9 inhibition - 0.7510 75.10%
CYP2C19 inhibition - 0.7070 70.70%
CYP2D6 inhibition - 0.9238 92.38%
CYP1A2 inhibition - 0.5554 55.54%
CYP2C8 inhibition - 0.8273 82.73%
CYP inhibitory promiscuity - 0.6222 62.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9413 94.13%
Carcinogenicity (trinary) Non-required 0.5351 53.51%
Eye corrosion - 0.9275 92.75%
Eye irritation - 0.5303 53.03%
Skin irritation + 0.5334 53.34%
Skin corrosion - 0.8763 87.63%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5103 51.03%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.6458 64.58%
skin sensitisation + 0.5119 51.19%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.6857 68.57%
Acute Oral Toxicity (c) III 0.4727 47.27%
Estrogen receptor binding + 0.7215 72.15%
Androgen receptor binding + 0.6216 62.16%
Thyroid receptor binding + 0.5708 57.08%
Glucocorticoid receptor binding - 0.7569 75.69%
Aromatase binding - 0.4829 48.29%
PPAR gamma - 0.5545 55.45%
Honey bee toxicity - 0.7650 76.50%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.8657 86.57%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.84% 91.11%
CHEMBL2581 P07339 Cathepsin D 88.83% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.53% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.98% 94.80%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.42% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 82.47% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.66% 86.33%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.20% 86.00%

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 9881317
LOTUS LTS0237294
wikiData Q75059740