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Saprolmycin 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 317fae8b-1f23-4aec-a920-dfdd49d1d763
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (3R,4aR,12bS)-9-[(1S,10S,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-4a,8,12b-trihydroxy-3-methyl-3-(6-methyl-5-oxooxan-2-yl)oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical) CC1C2C(CC(O1)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6(C5(C(=O)CC(C6)(C)OC7CCC(=O)C(O7)C)O)O)O)OC8CC(=O)C(OC8O2)C
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@H](O1)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C[C@]6([C@@]5(C(=O)C[C@](C6)(C)OC7CCC(=O)C(O7)C)O)O)O)OC8CC(=O)C(OC8O2)C
InChI InChI=1S/C37H40O14/c1-15-21(38)7-8-27(47-15)51-35(4)13-26(40)37(45)29-20(9-10-36(37,44)14-35)31(42)28-19(32(29)43)6-5-18(30(28)41)23-12-24-33(17(3)46-23)50-34-25(49-24)11-22(39)16(2)48-34/h5-6,9-10,15-17,23-25,27,33-34,41,44-45H,7-8,11-14H2,1-4H3/t15?,16?,17-,23-,24-,25?,27?,33-,34?,35-,36-,37-/m0/s1
InChI Key WPMNBFJBNRAIET-NXBUQFLTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H40O14
Molecular Weight 708.70 g/mol
Exact Mass 708.24180595 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 2.04
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Saprolmycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9659 96.59%
Caco-2 - 0.8520 85.20%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7890 78.90%
OATP2B1 inhibitior - 0.7122 71.22%
OATP1B1 inhibitior + 0.8243 82.43%
OATP1B3 inhibitior - 0.2746 27.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9872 98.72%
P-glycoprotein inhibitior + 0.7909 79.09%
P-glycoprotein substrate + 0.7565 75.65%
CYP3A4 substrate + 0.7465 74.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8721 87.21%
CYP3A4 inhibition - 0.8817 88.17%
CYP2C9 inhibition - 0.8078 80.78%
CYP2C19 inhibition - 0.8323 83.23%
CYP2D6 inhibition - 0.9291 92.91%
CYP1A2 inhibition - 0.7137 71.37%
CYP2C8 inhibition + 0.7955 79.55%
CYP inhibitory promiscuity - 0.9388 93.88%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5453 54.53%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9135 91.35%
Skin irritation - 0.6269 62.69%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis + 0.5946 59.46%
Human Ether-a-go-go-Related Gene inhibition - 0.3973 39.73%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8425 84.25%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6385 63.85%
Acute Oral Toxicity (c) I 0.4742 47.42%
Estrogen receptor binding + 0.8626 86.26%
Androgen receptor binding + 0.7355 73.55%
Thyroid receptor binding + 0.5603 56.03%
Glucocorticoid receptor binding + 0.8088 80.88%
Aromatase binding + 0.7134 71.34%
PPAR gamma + 0.7235 72.35%
Honey bee toxicity - 0.7277 72.77%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9924 99.24%

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 99.14% 91.11%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 96.53% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.50% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.14% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 94.15% 91.49%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 93.39% 96.00%
CHEMBL2996 Q05655 Protein kinase C delta 93.03% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.71% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.41% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.65% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.55% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.25% 95.89%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 90.82% 95.72%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.83% 93.04%
CHEMBL226 P30542 Adenosine A1 receptor 88.81% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.70% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.37% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.06% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.35% 97.25%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.02% 97.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.91% 96.67%
CHEMBL301 P24941 Cyclin-dependent kinase 2 85.62% 91.23%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.10% 95.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.11% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.73% 94.00%
CHEMBL2056 P21728 Dopamine D1 receptor 81.97% 91.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.81% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.16% 92.88%

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 139588533
LOTUS LTS0231617
wikiData Q105310043