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Botcinins 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 265b4452-eda4-4b19-aeee-b3dcb55ef211
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-hydroxydec-2-enoate
SMILES (Canonical) CCCCCCC(C=CC(=O)OC1C(C2C(C(C(C(=O)O2)C)OC(=O)C)(OC1C)C)C)O
SMILES (Isomeric) CCCCCC[C@@H](/C=C/C(=O)O[C@@H]1[C@H]([C@H]2[C@@]([C@H]([C@H](C(=O)O2)C)OC(=O)C)(O[C@H]1C)C)C)O
InChI InChI=1S/C24H38O8/c1-7-8-9-10-11-18(26)12-13-19(27)30-20-14(2)21-24(6,32-16(20)4)22(29-17(5)25)15(3)23(28)31-21/h12-16,18,20-22,26H,7-11H2,1-6H3/b13-12+/t14-,15-,16+,18+,20-,21+,22+,24+/m1/s1
InChI Key ZLZXAWHFKFHHNF-XLWGWGPTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H38O8
Molecular Weight 454.60 g/mol
Exact Mass 454.25666817 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.09
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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Botcinins B
CHEMBL496236
CHEBI:225921
[(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-hydroxydec-2-enoate
InChI=1/C24H38O8/c1-7-8-9-10-11-18(26)12-13-19(27)30-20-14(2)21-24(6,32-16(20)4)22(29-17(5)25)15(3)23(28)31-21/h12-16,18,20-22,26H,7-11H2,1-6H3/b13-12+/t14?,15-,16?,18?,20?,21+,22?,24+/m1/s

2D Structure

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2D Structure of Botcinins B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9627 96.27%
Caco-2 - 0.6927 69.27%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.7099 70.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8505 85.05%
OATP1B3 inhibitior - 0.3430 34.30%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.7806 78.06%
P-glycoprotein inhibitior + 0.6725 67.25%
P-glycoprotein substrate + 0.5689 56.89%
CYP3A4 substrate + 0.6531 65.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9032 90.32%
CYP3A4 inhibition - 0.5598 55.98%
CYP2C9 inhibition - 0.9484 94.84%
CYP2C19 inhibition - 0.8730 87.30%
CYP2D6 inhibition - 0.9689 96.89%
CYP1A2 inhibition - 0.9145 91.45%
CYP2C8 inhibition - 0.6221 62.21%
CYP inhibitory promiscuity - 0.9624 96.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6785 67.85%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9447 94.47%
Skin irritation + 0.5412 54.12%
Skin corrosion - 0.9132 91.32%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4852 48.52%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8947 89.47%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6148 61.48%
Acute Oral Toxicity (c) III 0.4356 43.56%
Estrogen receptor binding + 0.7435 74.35%
Androgen receptor binding + 0.5922 59.22%
Thyroid receptor binding - 0.5668 56.68%
Glucocorticoid receptor binding + 0.7931 79.31%
Aromatase binding + 0.6127 61.27%
PPAR gamma + 0.5417 54.17%
Honey bee toxicity - 0.7887 78.87%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6918 69.18%
Fish aquatic toxicity + 0.9786 97.86%

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 98.95% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.32% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.98% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.60% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.84% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.75% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.13% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.94% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 92.15% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 90.37% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.23% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.54% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 86.93% 89.63%
CHEMBL5255 O00206 Toll-like receptor 4 86.70% 92.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.59% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.58% 96.47%
CHEMBL3045 P05771 Protein kinase C beta 85.29% 97.63%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.00% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.53% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.42% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 84.31% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.27% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.86% 94.80%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.58% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.23% 89.34%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.88% 95.89%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.85% 80.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.70% 96.90%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.17% 89.50%
CHEMBL2996 Q05655 Protein kinase C delta 80.87% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.61% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.15% 95.50%

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 11496196
LOTUS LTS0128747
wikiData Q105379287