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Saprolmycin 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 ca172567-6e04-4293-bac7-01565cdd3bc6
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical) CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=CC5(C4(C(=O)CC(C5)(C)OC6C=CC(=O)C(O6)C)O)O)O)O)OC7C=CC(=O)C(O7)C
SMILES (Isomeric) C[C@H]1[C@@H]([C@H](C[C@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=C[C@]5([C@@]4(C(=O)C[C@](C5)(C)OC6C=CC(=O)C(O6)C)O)O)O)O)OC7C=CC(=O)C(O7)C
InChI InChI=1S/C37H38O14/c1-16-22(38)7-9-27(48-16)50-34-18(3)47-25(13-24(34)40)19-5-6-20-29(31(19)42)32(43)21-11-12-36(45)15-35(4,51-28-10-8-23(39)17(2)49-28)14-26(41)37(36,46)30(21)33(20)44/h5-12,16-18,24-25,27-28,34,40,42,45-46H,13-15H2,1-4H3/t16?,17?,18-,24-,25-,27?,28?,34-,35-,36-,37-/m0/s1
InChI Key AVSWGYVEQIWPCT-BWLLDPINSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H38O14
Molecular Weight 706.70 g/mol
Exact Mass 706.22615588 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Saprolmycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9587 95.87%
Caco-2 - 0.8523 85.23%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7453 74.53%
OATP2B1 inhibitior - 0.7052 70.52%
OATP1B1 inhibitior + 0.8224 82.24%
OATP1B3 inhibitior + 0.8279 82.79%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9774 97.74%
P-glycoprotein inhibitior + 0.7836 78.36%
P-glycoprotein substrate + 0.7564 75.64%
CYP3A4 substrate + 0.7373 73.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8719 87.19%
CYP3A4 inhibition - 0.8647 86.47%
CYP2C9 inhibition - 0.6950 69.50%
CYP2C19 inhibition - 0.7684 76.84%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.8429 84.29%
CYP2C8 inhibition + 0.6210 62.10%
CYP inhibitory promiscuity - 0.9070 90.70%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4702 47.02%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9119 91.19%
Skin irritation - 0.6856 68.56%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis + 0.6146 61.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7159 71.59%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5428 54.28%
skin sensitisation - 0.8150 81.50%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6017 60.17%
Acute Oral Toxicity (c) I 0.6051 60.51%
Estrogen receptor binding + 0.8283 82.83%
Androgen receptor binding + 0.7409 74.09%
Thyroid receptor binding + 0.5987 59.87%
Glucocorticoid receptor binding + 0.7880 78.80%
Aromatase binding + 0.6612 66.12%
PPAR gamma + 0.7039 70.39%
Honey bee toxicity - 0.7293 72.93%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9908 99.08%

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 98.68% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.55% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.13% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.15% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.83% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.16% 99.23%
CHEMBL240 Q12809 HERG 93.02% 89.76%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.32% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.55% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 90.51% 97.79%
CHEMBL301 P24941 Cyclin-dependent kinase 2 89.57% 91.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.44% 95.89%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 88.96% 96.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.61% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.55% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.10% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.90% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 87.36% 95.93%
CHEMBL4208 P20618 Proteasome component C5 87.15% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.89% 85.14%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.69% 95.64%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.37% 97.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.34% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.48% 91.24%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.78% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.50% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.30% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.69% 92.94%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.54% 96.38%

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 102200779
LOTUS LTS0225789
wikiData Q77565203