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Botcinin 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 072f8515-842d-4974-a4a0-0782c9b2a532
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (E,4S)-4-hydroxyoct-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H34O8/c1-7-8-9-16(24)10-11-17(25)28-18-12(2)19-22(6,30-14(18)4)20(27-15(5)23)13(3)21(26)29-19/h10-14,16,18-20,24H,7-9H2,1-6H3/b11-10+/t12-,13-,14+,16+,18-,19+,20+,22+/m1/s1
InChI Key WLRQVOMHDQWLIH-WMLFUGEISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H34O8
Molecular Weight 426.50 g/mol
Exact Mass 426.22536804 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.31
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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Botcinins A
CHEMBL463565
CHEBI:204168
[(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (E,4S)-4-hydroxyoct-2-enoate
InChI=1/C22H34O8/c1-7-8-9-16(24)10-11-17(25)28-18-12(2)19-22(6,30-14(18)4)20(27-15(5)23)13(3)21(26)29-19/h10-14,16,18-20,24H,7-9H2,1-6H3/b11-10+/t12?,13?,14?,16?,18?,19-,20?,22-/m0/s

2D Structure

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2D Structure of Botcinin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9593 95.93%
Caco-2 - 0.6947 69.47%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.6560 65.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8439 84.39%
OATP1B3 inhibitior + 0.8121 81.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8577 85.77%
P-glycoprotein inhibitior + 0.6077 60.77%
P-glycoprotein substrate + 0.5454 54.54%
CYP3A4 substrate + 0.6435 64.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9032 90.32%
CYP3A4 inhibition - 0.5318 53.18%
CYP2C9 inhibition - 0.9514 95.14%
CYP2C19 inhibition - 0.9378 93.78%
CYP2D6 inhibition - 0.9585 95.85%
CYP1A2 inhibition - 0.9398 93.98%
CYP2C8 inhibition - 0.6864 68.64%
CYP inhibitory promiscuity - 0.9398 93.98%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5988 59.88%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9447 94.47%
Skin irritation - 0.5399 53.99%
Skin corrosion - 0.8452 84.52%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4438 44.38%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8506 85.06%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6043 60.43%
Acute Oral Toxicity (c) III 0.5676 56.76%
Estrogen receptor binding + 0.7769 77.69%
Androgen receptor binding + 0.5563 55.63%
Thyroid receptor binding - 0.4914 49.14%
Glucocorticoid receptor binding + 0.7740 77.40%
Aromatase binding + 0.5926 59.26%
PPAR gamma + 0.5229 52.29%
Honey bee toxicity - 0.7824 78.24%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8917 89.17%

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 98.61% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.54% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.76% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.61% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.34% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.55% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.54% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.47% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 92.15% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 89.36% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.42% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.91% 96.47%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.49% 80.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.49% 95.56%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.42% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.48% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.93% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.93% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.79% 97.14%
CHEMBL3045 P05771 Protein kinase C beta 82.48% 97.63%
CHEMBL5255 O00206 Toll-like receptor 4 82.26% 92.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.43% 96.90%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.41% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.90% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.58% 94.80%

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 11654791
LOTUS LTS0178393
wikiData Q77384330