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SF 2446A1

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 ba5c5311-c2e4-4938-90b7-398e7cb09298
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name methyl 1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H35NO15/c1-11-7-13-8-18(37)34(49-6)30(43)21-15(29(42)33(34,45)22(13)25(40)19(11)32(44)48-5)9-14-20(24(21)39)17(36)10-16(23(14)38)35-31-28(47-4)26(41)27(46-3)12(2)50-31/h7,9-10,12,18,26-28,31,35,37,39-41,45H,8H2,1-6H3
InChI Key QAXIGMXDHAMYPV-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C34H35NO15
Molecular Weight 697.60 g/mol
Exact Mass 697.20066941 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -0.25
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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ZTM000990
NSC624488
Streptomyces antibiotic SF-2446-A-1
Antibiotic SF 2446A1
SF 2446A1
Antibiotic SF 2446A2
Sf2446a2
SF 2446A2
SF2446A1
CHEMBL1997973
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of SF 2446A1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5979 59.79%
Caco-2 - 0.8595 85.95%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.3893 38.93%
OATP2B1 inhibitior + 0.5811 58.11%
OATP1B1 inhibitior + 0.8242 82.42%
OATP1B3 inhibitior + 0.9503 95.03%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.7911 79.11%
P-glycoprotein inhibitior + 0.7357 73.57%
P-glycoprotein substrate + 0.7654 76.54%
CYP3A4 substrate + 0.7356 73.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8786 87.86%
CYP3A4 inhibition - 0.8036 80.36%
CYP2C9 inhibition - 0.7909 79.09%
CYP2C19 inhibition - 0.8569 85.69%
CYP2D6 inhibition - 0.9210 92.10%
CYP1A2 inhibition - 0.7979 79.79%
CYP2C8 inhibition + 0.6556 65.56%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4433 44.33%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.8056 80.56%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6557 65.57%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5176 51.76%
skin sensitisation - 0.8745 87.45%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8570 85.70%
Acute Oral Toxicity (c) III 0.5108 51.08%
Estrogen receptor binding + 0.7985 79.85%
Androgen receptor binding + 0.6947 69.47%
Thyroid receptor binding + 0.5570 55.70%
Glucocorticoid receptor binding + 0.7089 70.89%
Aromatase binding + 0.6650 66.50%
PPAR gamma + 0.7113 71.13%
Honey bee toxicity - 0.7463 74.63%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8335 83.35%

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 98.48% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.27% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.11% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.80% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.61% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.58% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.60% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 91.57% 91.49%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.34% 91.07%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 91.33% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.81% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 90.47% 91.19%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 90.07% 85.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.68% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.91% 95.89%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 87.71% 96.67%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.63% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.68% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.50% 100.00%
CHEMBL4072 P07858 Cathepsin B 86.46% 93.67%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.86% 96.77%
CHEMBL4302 P08183 P-glycoprotein 1 84.61% 92.98%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.42% 97.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.99% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.98% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.60% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.44% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.88% 93.03%

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 197261
LOTUS LTS0235569
wikiData Q82894915