PlantaeDB Logo
Login Sign-up

Sulfurmycin F

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

Top
Internal ID 1b354190-b031-47ce-831f-88d796bda00d
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name methyl (1R,2S,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES (Canonical) CC1C(CCC(O1)OC2C(OC(CC2O)OC3C(OC(CC3N(C)C)OC4CC(C(C5=CC6=C(C(=C45)O)C(=O)C7=C(C6=O)C=CC=C7O)C(=O)OC)(CC(=O)C)O)C)C)O
SMILES (Isomeric) C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](O[C@H](C[C@@H]3N(C)C)O[C@H]4C[C@@]([C@@H](C5=CC6=C(C(=C45)O)C(=O)C7=C(C6=O)C=CC=C7O)C(=O)OC)(CC(=O)C)O)C)C)O
InChI InChI=1S/C43H55NO16/c1-18(45)16-43(53)17-29(34-23(36(43)42(52)54-7)13-24-35(39(34)51)38(50)33-22(37(24)49)9-8-10-27(33)47)58-31-14-25(44(5)6)40(20(3)56-31)60-32-15-28(48)41(21(4)57-32)59-30-12-11-26(46)19(2)55-30/h8-10,13,19-21,25-26,28-32,36,40-41,46-48,51,53H,11-12,14-17H2,1-7H3/t19-,20-,21-,25-,26-,28-,29-,30-,31-,32-,36-,40+,41+,43+/m0/s1
InChI Key ONRDFNTYASFICP-QVSAPZMJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C43H55NO16
Molecular Weight 841.90 g/mol
Exact Mass 841.35208467 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.52
H-Bond Acceptor 17
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

Top
83829-33-8
methyl (1R,2S,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-3,4-dihydro-1H-tetracene-1-carboxylate
DTXSID10232734
1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2S-(2alpha,5beta,6beta))-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranos yl)oxy)-, methyl ester, (1R-(1alpha,2beta,4beta))-

2D Structure

Top
2D Structure of Sulfurmycin F

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7388 73.88%
Caco-2 - 0.8680 86.80%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4292 42.92%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8790 87.90%
OATP1B3 inhibitior + 0.9163 91.63%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.8520 85.20%
P-glycoprotein inhibitior + 0.7540 75.40%
P-glycoprotein substrate + 0.8676 86.76%
CYP3A4 substrate + 0.7383 73.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8450 84.50%
CYP3A4 inhibition - 0.7717 77.17%
CYP2C9 inhibition - 0.8624 86.24%
CYP2C19 inhibition - 0.8693 86.93%
CYP2D6 inhibition - 0.8295 82.95%
CYP1A2 inhibition - 0.6216 62.16%
CYP2C8 inhibition + 0.5669 56.69%
CYP inhibitory promiscuity - 0.9128 91.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5702 57.02%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9080 90.80%
Skin irritation - 0.7965 79.65%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis + 0.9446 94.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4222 42.22%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation - 0.8993 89.93%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7951 79.51%
Acute Oral Toxicity (c) II 0.4527 45.27%
Estrogen receptor binding + 0.8728 87.28%
Androgen receptor binding + 0.8298 82.98%
Thyroid receptor binding + 0.5516 55.16%
Glucocorticoid receptor binding + 0.8177 81.77%
Aromatase binding + 0.7478 74.78%
PPAR gamma + 0.8270 82.70%
Honey bee toxicity - 0.6898 68.98%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9143 91.43%

Targets

Top

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 99.86% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.12% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.36% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.92% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.46% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.29% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.60% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.51% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.33% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.94% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 92.34% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 92.32% 91.19%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.12% 96.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.51% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.73% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.26% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.41% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 87.03% 94.73%
CHEMBL4208 P20618 Proteasome component C5 86.96% 90.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.65% 95.83%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.02% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.86% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.57% 90.71%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.88% 96.67%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.65% 99.15%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.10% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.92% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.82% 97.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.67% 97.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.48% 95.17%
CHEMBL1951 P21397 Monoamine oxidase A 80.43% 91.49%

Plants that contains it

Top
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

Top
PubChem 196560
LOTUS LTS0172705
wikiData Q83113854