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Coruscol A

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 2be13da7-95ba-4ba4-afa2-072653105540
Taxonomy Organoheterocyclic compounds > Dioxanes > 1,3-dioxanes
IUPAC Name (2R,4S,5R)-4-(hydroxymethyl)-2-propyl-1,3-dioxan-5-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C8H16O4/c1-2-3-8-11-5-6(10)7(4-9)12-8/h6-10H,2-5H2,1H3/t6-,7+,8-/m1/s1
InChI Key RYJRBBKILQAOIA-GJMOJQLCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C8H16O4
Molecular Weight 176.21 g/mol
Exact Mass 176.10485899 g/mol
Topological Polar Surface Area (TPSA) 58.90 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.12
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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(2R,4S,5R)-4-(hydroxymethyl)-2-propyl-1,3-dioxan-5-ol

2D Structure

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2D Structure of Coruscol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7334 73.34%
Caco-2 - 0.5761 57.61%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7241 72.41%
OATP2B1 inhibitior - 0.8503 85.03%
OATP1B1 inhibitior + 0.9025 90.25%
OATP1B3 inhibitior + 0.9228 92.28%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.9543 95.43%
P-glycoprotein inhibitior - 0.9665 96.65%
P-glycoprotein substrate - 0.8903 89.03%
CYP3A4 substrate - 0.5961 59.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7745 77.45%
CYP3A4 inhibition - 0.9376 93.76%
CYP2C9 inhibition - 0.9428 94.28%
CYP2C19 inhibition - 0.8858 88.58%
CYP2D6 inhibition - 0.9400 94.00%
CYP1A2 inhibition - 0.9373 93.73%
CYP2C8 inhibition - 0.9765 97.65%
CYP inhibitory promiscuity - 0.9754 97.54%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6716 67.16%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.5879 58.79%
Skin irritation - 0.8045 80.45%
Skin corrosion - 0.9647 96.47%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6440 64.40%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9392 93.92%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.7667 76.67%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity + 0.5302 53.02%
Acute Oral Toxicity (c) III 0.6426 64.26%
Estrogen receptor binding - 0.9223 92.23%
Androgen receptor binding - 0.8635 86.35%
Thyroid receptor binding - 0.6701 67.01%
Glucocorticoid receptor binding - 0.7361 73.61%
Aromatase binding - 0.8692 86.92%
PPAR gamma - 0.8209 82.09%
Honey bee toxicity - 0.8432 84.32%
Biodegradation + 0.5750 57.50%
Crustacea aquatic toxicity - 0.6548 65.48%
Fish aquatic toxicity - 0.7276 72.76%

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
CHEMBL226 P30542 Adenosine A1 receptor 95.59% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.16% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.31% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.49% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.03% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.26% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 84.96% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.78% 91.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.37% 95.50%

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 21606535
LOTUS LTS0195667
wikiData Q77561887