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Bistramide C

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 ffc80621-921d-4737-aad2-0c7d15dd306a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name (2S,3R)-N-[3-[(2R,3S,6S,8S)-8-[(E,3S)-3,5-dimethyl-6-oxohept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-3-hydroxy-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H66N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30,33-37,45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)/b11-8+,29-22+/t26-,27-,28-,30-,33-,34+,35-,36+,37-,40-/m0/s1
InChI Key WFVNZHRELNLEFI-ZMEWJFTKSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C40H66N2O8
Molecular Weight 703.00 g/mol
Exact Mass 702.48191707 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 6.14
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 18

Synonyms

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RefChem:120533
160568-16-1
CHEMBL446267
(2S,3R)-N-[3-[(2R,3S,6S,8S)-8-[(E,3S)-3,5-dimethyl-6-oxohept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-3-hydroxy-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide

2D Structure

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2D Structure of Bistramide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8135 81.35%
Caco-2 - 0.8528 85.28%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7469 74.69%
OATP2B1 inhibitior - 0.7181 71.81%
OATP1B1 inhibitior + 0.8376 83.76%
OATP1B3 inhibitior + 0.9229 92.29%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9102 91.02%
P-glycoprotein inhibitior + 0.7594 75.94%
P-glycoprotein substrate + 0.7593 75.93%
CYP3A4 substrate + 0.7175 71.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8868 88.68%
CYP3A4 inhibition - 0.7903 79.03%
CYP2C9 inhibition - 0.8926 89.26%
CYP2C19 inhibition - 0.8572 85.72%
CYP2D6 inhibition - 0.9119 91.19%
CYP1A2 inhibition - 0.8891 88.91%
CYP2C8 inhibition + 0.6945 69.45%
CYP inhibitory promiscuity - 0.9542 95.42%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5732 57.32%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9159 91.59%
Skin irritation - 0.7611 76.11%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7086 70.86%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5607 56.07%
skin sensitisation - 0.8621 86.21%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6659 66.59%
Acute Oral Toxicity (c) III 0.6291 62.91%
Estrogen receptor binding + 0.8259 82.59%
Androgen receptor binding + 0.6498 64.98%
Thyroid receptor binding - 0.5141 51.41%
Glucocorticoid receptor binding + 0.7144 71.44%
Aromatase binding + 0.6491 64.91%
PPAR gamma + 0.6800 68.00%
Honey bee toxicity - 0.7168 71.68%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8099 80.99%

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 98.34% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.67% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 96.44% 83.82%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.33% 98.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.76% 96.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.14% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 93.05% 91.19%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.45% 95.58%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.44% 98.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.97% 96.61%
CHEMBL2514 O95665 Neurotensin receptor 2 90.53% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.43% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.29% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.27% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.94% 96.47%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 89.84% 89.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.34% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.20% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.45% 96.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.17% 97.29%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.80% 97.31%
CHEMBL1075317 P61964 WD repeat-containing protein 5 87.71% 96.33%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 87.21% 96.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.13% 99.23%
CHEMBL3837 P07711 Cathepsin L 87.11% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.91% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 85.54% 94.73%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.26% 98.33%
CHEMBL5255 O00206 Toll-like receptor 4 85.19% 92.50%
CHEMBL4073 P09237 Matrix metalloproteinase 7 84.66% 97.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.50% 99.17%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.28% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.28% 91.24%
CHEMBL1914 P06276 Butyrylcholinesterase 83.84% 95.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.67% 85.31%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.57% 89.50%
CHEMBL206 P03372 Estrogen receptor alpha 83.48% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.47% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.22% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.01% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.70% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.36% 89.34%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.07% 94.80%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.78% 97.25%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 80.76% 96.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.19% 94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11366040
LOTUS LTS0157806
wikiData Q105304217