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Biscognienyne 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 34c6beb4-6cf7-43bf-85d7-23b64405538e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name (1R,2R,5R,6S)-1-(3-methylbut-2-enyl)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H20O3/c1-10(2)5-6-12-9-13(17)15-16(19-15,14(12)18)8-7-11(3)4/h7,9,13-15,17-18H,1,8H2,2-4H3/t13-,14-,15+,16-/m1/s1
InChI Key UAAPCPSYCUMTPM-LVQVYYBASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C16H20O3
Molecular Weight 260.33 g/mol
Exact Mass 260.14124450 g/mol
Topological Polar Surface Area (TPSA) 53.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.72
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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CHEBI:167050
(1R,2R,5R,6S)-1-(3-methylbut-2-enyl)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

2D Structure

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2D Structure of Biscognienyne B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9633 96.33%
Caco-2 - 0.6939 69.39%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5615 56.15%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.8837 88.37%
OATP1B3 inhibitior + 0.9573 95.73%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7430 74.30%
P-glycoprotein inhibitior - 0.9424 94.24%
P-glycoprotein substrate - 0.7765 77.65%
CYP3A4 substrate + 0.5201 52.01%
CYP2C9 substrate - 0.7995 79.95%
CYP2D6 substrate - 0.7545 75.45%
CYP3A4 inhibition - 0.7613 76.13%
CYP2C9 inhibition - 0.7616 76.16%
CYP2C19 inhibition - 0.5804 58.04%
CYP2D6 inhibition - 0.8993 89.93%
CYP1A2 inhibition - 0.8005 80.05%
CYP2C8 inhibition - 0.6953 69.53%
CYP inhibitory promiscuity - 0.6166 61.66%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5936 59.36%
Eye corrosion - 0.9715 97.15%
Eye irritation - 0.7768 77.68%
Skin irritation - 0.6241 62.41%
Skin corrosion - 0.8478 84.78%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7353 73.53%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.6019 60.19%
skin sensitisation + 0.4795 47.95%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.8658 86.58%
Acute Oral Toxicity (c) III 0.5129 51.29%
Estrogen receptor binding - 0.4882 48.82%
Androgen receptor binding - 0.6094 60.94%
Thyroid receptor binding + 0.6194 61.94%
Glucocorticoid receptor binding + 0.5388 53.88%
Aromatase binding - 0.7132 71.32%
PPAR gamma + 0.6143 61.43%
Honey bee toxicity - 0.7969 79.69%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9025 90.25%

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
CHEMBL221 P23219 Cyclooxygenase-1 95.96% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.34% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 89.45% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.92% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.90% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.08% 96.61%
CHEMBL1977 P11473 Vitamin D receptor 82.31% 99.43%

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 132942887
LOTUS LTS0091676
wikiData Q105268528