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Pestalotine 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 85861a3f-5f9b-4bf5-8126-36dca435d8c7
Taxonomy Organoheterocyclic compounds > Furopyrans
IUPAC Name (3aS,4R,7aS)-4-[[(3aS,4R,7aS)-2-oxo-3,3a,4,7a-tetrahydrofuro[2,3-b]pyran-4-yl]oxy]-3,3a,4,7a-tetrahydrofuro[2,3-b]pyran-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C14H14O7/c15-11-5-7-9(1-3-17-13(7)20-11)19-10-2-4-18-14-8(10)6-12(16)21-14/h1-4,7-10,13-14H,5-6H2/t7-,8-,9+,10+,13-,14-/m0/s1
InChI Key JQSMULVYCAVOOF-STBHKTOQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C14H14O7
Molecular Weight 294.26 g/mol
Exact Mass 294.07395278 g/mol
Topological Polar Surface Area (TPSA) 80.30 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.61
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pestalotine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9897 98.97%
Caco-2 + 0.5255 52.55%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6576 65.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9174 91.74%
OATP1B3 inhibitior + 0.9658 96.58%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.6210 62.10%
P-glycoprotein inhibitior - 0.7406 74.06%
P-glycoprotein substrate - 0.9588 95.88%
CYP3A4 substrate - 0.5725 57.25%
CYP2C9 substrate - 0.8075 80.75%
CYP2D6 substrate - 0.8265 82.65%
CYP3A4 inhibition - 0.5174 51.74%
CYP2C9 inhibition - 0.7111 71.11%
CYP2C19 inhibition - 0.5362 53.62%
CYP2D6 inhibition - 0.7182 71.82%
CYP1A2 inhibition - 0.8016 80.16%
CYP2C8 inhibition - 0.9167 91.67%
CYP inhibitory promiscuity - 0.6856 68.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.3857 38.57%
Eye corrosion - 0.7351 73.51%
Eye irritation - 0.5631 56.31%
Skin irritation - 0.5828 58.28%
Skin corrosion - 0.8517 85.17%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6135 61.35%
Micronuclear + 0.6301 63.01%
Hepatotoxicity + 0.6460 64.60%
skin sensitisation - 0.7368 73.68%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.6615 66.15%
Acute Oral Toxicity (c) IV 0.4113 41.13%
Estrogen receptor binding + 0.7354 73.54%
Androgen receptor binding - 0.6961 69.61%
Thyroid receptor binding - 0.5736 57.36%
Glucocorticoid receptor binding + 0.6400 64.00%
Aromatase binding + 0.5354 53.54%
PPAR gamma + 0.6747 67.47%
Honey bee toxicity - 0.7842 78.42%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.7419 74.19%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.42% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.12% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.81% 97.09%

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 139586483
LOTUS LTS0169095
wikiData Q105133650