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Ostreocin D

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 d4821a62-80cb-4a01-968a-5f968d4a3a8f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name (E,2S,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,5R)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2S,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-4,5,6-trihydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,5-tetrahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-7-methyldec-6-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C127H219N3O53/c1-63(29-34-80(141)110(159)105(154)67(5)47-95-113(162)117(166)112(161)93(177-95)38-37-75(136)82(143)51-72-50-73-53-94(175-72)92(174-73)40-39-91-85(146)52-74(62-128)176-91)22-20-27-77(138)106(155)76(137)25-17-13-15-24-70(134)49-96-114(163)118(167)115(164)99(178-96)55-84(145)83(144)54-97-109(158)88(149)57-98(179-97)107(156)79(140)35-32-68(132)31-30-65(3)90(151)61-127(173)123(171)89(150)58-101(181-127)108(157)78(139)26-16-10-8-12-19-42-126-60-64(2)59-125(6,183-126)102(182-126)28-18-11-7-9-14-23-69(133)48-86(147)111(160)120(169)122-121(170)119(168)116(165)100(180-122)56-87(148)104(153)66(4)46-71(135)33-36-81(142)124(172)130-44-41-103(152)129-43-21-45-131/h13,15,17,20,22,24,30-31,37-38,41,44,46,64-65,67-102,104-123,131-151,153-171,173H,1,7-12,14,16,18-19,21,23,25-29,32-36,39-40,42-43,45,47-62,128H2,2-6H3,(H,129,152)(H,130,172)/b17-13+,22-20-,24-15-,31-30+,38-37-,44-41+,66-46+/t64-,65-,67+,68+,69+,70+,71+,72-,73+,74-,75+,76+,77+,78-,79+,80-,81-,82+,83+,84+,85+,86-,87-,88+,89+,90-,91+,92+,93+,94-,95+,96-,97+,98-,99+,100+,101-,102+,104+,105+,106-,107+,108?,109-,110+,111+,112+,113-,114-,115+,116-,117-,118+,119+,120-,121-,122+,123+,125+,126-,127-/m0/s1
InChI Key QJZSVGZHSZCZHY-YNRYLGGCSA-N
Popularity 14 references in papers

Physical and Chemical Properties

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Molecular Formula C127H219N3O53
Molecular Weight 2636.10 g/mol
Exact Mass 2635.4567337 g/mol
Topological Polar Surface Area (TPSA) 1010.00 Ų
XlogP -6.50
Atomic LogP (AlogP) -8.10
H-Bond Acceptor 54
H-Bond Donor 44
Rotatable Bonds 80

Synonyms

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UJJ3JGS7EB
UNII-UJJ3JGS7EB
163648-25-7
C20028

2D Structure

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2D Structure of Ostreocin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7164 71.64%
Caco-2 - 0.8585 85.85%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5749 57.49%
OATP2B1 inhibitior - 0.8638 86.38%
OATP1B1 inhibitior + 0.7953 79.53%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9512 95.12%
P-glycoprotein inhibitior + 0.7416 74.16%
P-glycoprotein substrate + 0.8673 86.73%
CYP3A4 substrate + 0.7672 76.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8633 86.33%
CYP3A4 inhibition - 0.9257 92.57%
CYP2C9 inhibition - 0.8665 86.65%
CYP2C19 inhibition - 0.8465 84.65%
CYP2D6 inhibition - 0.9186 91.86%
CYP1A2 inhibition - 0.8708 87.08%
CYP2C8 inhibition + 0.8817 88.17%
CYP inhibitory promiscuity - 0.9377 93.77%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4815 48.15%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7224 72.24%
Skin corrosion - 0.9172 91.72%
Ames mutagenesis - 0.5169 51.69%
Human Ether-a-go-go-Related Gene inhibition + 0.7514 75.14%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5084 50.84%
skin sensitisation - 0.8313 83.13%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.7215 72.15%
Acute Oral Toxicity (c) III 0.5955 59.55%
Estrogen receptor binding + 0.7237 72.37%
Androgen receptor binding + 0.7709 77.09%
Thyroid receptor binding + 0.7149 71.49%
Glucocorticoid receptor binding + 0.7997 79.97%
Aromatase binding + 0.6771 67.71%
PPAR gamma + 0.8206 82.06%
Honey bee toxicity - 0.5810 58.10%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8797 87.97%

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 99.79% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.19% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.06% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.33% 85.31%
CHEMBL325 Q13547 Histone deacetylase 1 97.10% 95.92%
CHEMBL4227 P25090 Lipoxin A4 receptor 97.05% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.87% 97.09%
CHEMBL204 P00734 Thrombin 96.40% 96.01%
CHEMBL221 P23219 Cyclooxygenase-1 96.01% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.58% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.56% 85.14%
CHEMBL2514 O95665 Neurotensin receptor 2 95.48% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 95.33% 96.95%
CHEMBL1937 Q92769 Histone deacetylase 2 95.33% 94.75%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 95.23% 89.67%
CHEMBL3401 O75469 Pregnane X receptor 94.98% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.92% 97.21%
CHEMBL4040 P28482 MAP kinase ERK2 94.92% 83.82%
CHEMBL226 P30542 Adenosine A1 receptor 94.88% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.31% 93.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 94.17% 93.10%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.61% 97.29%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.10% 98.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.99% 98.05%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.51% 95.58%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.36% 91.24%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 92.33% 92.32%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 92.28% 87.16%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.23% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.90% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.13% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.84% 96.47%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 90.79% 80.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.94% 97.33%
CHEMBL299 P17252 Protein kinase C alpha 89.62% 98.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.50% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 89.30% 94.45%
CHEMBL1075317 P61964 WD repeat-containing protein 5 89.20% 96.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.31% 91.07%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.22% 88.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.21% 91.19%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 87.22% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.07% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.87% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.32% 86.33%
CHEMBL236 P41143 Delta opioid receptor 85.76% 99.35%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.29% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.12% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.95% 95.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.94% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.93% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.73% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.52% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.41% 95.71%
CHEMBL5028 O14672 ADAM10 83.83% 97.50%
CHEMBL206 P03372 Estrogen receptor alpha 83.75% 97.64%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.28% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.81% 94.45%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.80% 89.44%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.62% 95.56%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.12% 96.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.43% 95.17%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 80.90% 95.52%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.28% 97.25%

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 56928159
LOTUS LTS0044740
wikiData Q83128750