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Botrytinone

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 79a2658a-8294-4323-ba8b-2a37754e7de8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name (4R,5S)-4,5-dihydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H10O4/c1-3(8)4-2-5(9)7(11)6(4)10/h2-3,6-8,10-11H,1H3/t3-,6-,7-/m1/s1
InChI Key JYDDAHDSJLLHSV-YLGFNEOPSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C7H10O4
Molecular Weight 158.15 g/mol
Exact Mass 158.05790880 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP -1.50
Atomic LogP (AlogP) -1.40
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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(4R,5S)-4,5-dihydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one

2D Structure

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2D Structure of Botrytinone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9305 93.05%
Caco-2 - 0.8779 87.79%
Blood Brain Barrier - 0.5379 53.79%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6731 67.31%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.9364 93.64%
OATP1B3 inhibitior + 0.9755 97.55%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9588 95.88%
BSEP inhibitior - 0.9643 96.43%
P-glycoprotein inhibitior - 0.9685 96.85%
P-glycoprotein substrate - 0.9549 95.49%
CYP3A4 substrate - 0.7106 71.06%
CYP2C9 substrate - 0.5973 59.73%
CYP2D6 substrate - 0.8676 86.76%
CYP3A4 inhibition - 0.8990 89.90%
CYP2C9 inhibition - 0.7188 71.88%
CYP2C19 inhibition - 0.8744 87.44%
CYP2D6 inhibition - 0.9239 92.39%
CYP1A2 inhibition - 0.6251 62.51%
CYP2C8 inhibition - 0.9974 99.74%
CYP inhibitory promiscuity - 0.7390 73.90%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8423 84.23%
Carcinogenicity (trinary) Non-required 0.5899 58.99%
Eye corrosion - 0.9200 92.00%
Eye irritation - 0.7043 70.43%
Skin irritation + 0.5519 55.19%
Skin corrosion - 0.6070 60.70%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8770 87.70%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.6533 65.33%
skin sensitisation - 0.5374 53.74%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.5827 58.27%
Acute Oral Toxicity (c) III 0.5065 50.65%
Estrogen receptor binding - 0.7429 74.29%
Androgen receptor binding - 0.8213 82.13%
Thyroid receptor binding - 0.6992 69.92%
Glucocorticoid receptor binding - 0.7330 73.30%
Aromatase binding - 0.8096 80.96%
PPAR gamma - 0.7316 73.16%
Honey bee toxicity - 0.9230 92.30%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.7900 79.00%
Fish aquatic toxicity + 0.7258 72.58%

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 95.60% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.55% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.42% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.71% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.16% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.63% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.63% 90.71%

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 16109857
LOTUS LTS0138232
wikiData Q77566470