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Asperaculane 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 67fba08c-9b2a-4284-9578-ecad50cb5a65
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name (3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C14H20O3/c1-3-10-7-13(17)14(2)11(10)5-4-9(8-15)6-12(14)16/h4,7,11-12,15-16H,3,5-6,8H2,1-2H3/t11-,12+,14-/m1/s1
InChI Key GFYHPKUYDFUKNL-MBNYWOFBSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C14H20O3
Molecular Weight 236.31 g/mol
Exact Mass 236.14124450 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 0.30
Atomic LogP (AlogP) 1.60
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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HY-N10190
CS-0372155

2D Structure

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2D Structure of Asperaculane B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9970 99.70%
Caco-2 + 0.8595 85.95%
Blood Brain Barrier + 0.7031 70.31%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5608 56.08%
OATP2B1 inhibitior - 0.8512 85.12%
OATP1B1 inhibitior + 0.9113 91.13%
OATP1B3 inhibitior + 0.9750 97.50%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8093 80.93%
BSEP inhibitior - 0.8883 88.83%
P-glycoprotein inhibitior - 0.9612 96.12%
P-glycoprotein substrate - 0.7374 73.74%
CYP3A4 substrate + 0.5493 54.93%
CYP2C9 substrate - 0.8170 81.70%
CYP2D6 substrate - 0.8797 87.97%
CYP3A4 inhibition - 0.8499 84.99%
CYP2C9 inhibition - 0.8019 80.19%
CYP2C19 inhibition - 0.7855 78.55%
CYP2D6 inhibition - 0.9092 90.92%
CYP1A2 inhibition - 0.7878 78.78%
CYP2C8 inhibition - 0.9195 91.95%
CYP inhibitory promiscuity - 0.8511 85.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5866 58.66%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.7696 76.96%
Skin irritation - 0.6492 64.92%
Skin corrosion - 0.9413 94.13%
Ames mutagenesis - 0.6437 64.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5096 50.96%
Micronuclear - 0.8226 82.26%
Hepatotoxicity + 0.5552 55.52%
skin sensitisation - 0.7678 76.78%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5200 52.00%
Acute Oral Toxicity (c) III 0.5352 53.52%
Estrogen receptor binding - 0.5231 52.31%
Androgen receptor binding - 0.4934 49.34%
Thyroid receptor binding - 0.6187 61.87%
Glucocorticoid receptor binding + 0.5737 57.37%
Aromatase binding - 0.7019 70.19%
PPAR gamma - 0.5421 54.21%
Honey bee toxicity - 0.9013 90.13%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9304 93.04%

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 96.40% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.41% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.68% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.62% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.54% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.36% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.04% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.28% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 81.49% 95.93%

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 139585775
LOTUS LTS0004926
wikiData Q77491412