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Botrysphone 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 33af086e-e1bc-431e-ba94-ac445fdf3319
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (4S,5S,6R)-4-chloro-5,6-dihydroxy-3-methoxycyclohex-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H9ClO4/c1-12-4-2-3(9)6(10)7(11)5(4)8/h2,5-7,10-11H,1H3/t5-,6+,7-/m1/s1
InChI Key LYBVDNFLWQEAIC-DSYKOEDSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C7H9ClO4
Molecular Weight 192.60 g/mol
Exact Mass 192.0189365 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.57
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Botrysphone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9705 97.05%
Caco-2 - 0.6544 65.44%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.8470 84.70%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.9115 91.15%
OATP1B3 inhibitior + 0.9677 96.77%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9028 90.28%
P-glycoprotein inhibitior - 0.9304 93.04%
P-glycoprotein substrate - 0.9691 96.91%
CYP3A4 substrate - 0.5928 59.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8524 85.24%
CYP3A4 inhibition - 0.9123 91.23%
CYP2C9 inhibition - 0.8017 80.17%
CYP2C19 inhibition - 0.5855 58.55%
CYP2D6 inhibition - 0.8740 87.40%
CYP1A2 inhibition - 0.6053 60.53%
CYP2C8 inhibition - 0.9495 94.95%
CYP inhibitory promiscuity - 0.8018 80.18%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.6566 65.66%
Carcinogenicity (trinary) Non-required 0.4522 45.22%
Eye corrosion - 0.8626 86.26%
Eye irritation - 0.5161 51.61%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.8314 83.14%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8161 81.61%
Micronuclear + 0.5733 57.33%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.5784 57.84%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity + 0.5527 55.27%
Acute Oral Toxicity (c) III 0.5719 57.19%
Estrogen receptor binding + 0.5648 56.48%
Androgen receptor binding - 0.6855 68.55%
Thyroid receptor binding - 0.5185 51.85%
Glucocorticoid receptor binding - 0.6650 66.50%
Aromatase binding - 0.8139 81.39%
PPAR gamma - 0.5251 52.51%
Honey bee toxicity - 0.8225 82.25%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9083 90.83%

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 93.24% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.43% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.28% 95.56%
CHEMBL2581 P07339 Cathepsin D 84.95% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.55% 94.45%

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 132487891
LOTUS LTS0072061
wikiData Q105159213