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Saframycin C

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 e553e24b-cf71-4076-855f-208b9964287d
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones
IUPAC Name 2-oxo-N-[[(1R,2S,10R,13R,14S)-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H33N3O9/c1-11-22(34)14-8-15-21-19-20(23(35)12(2)27(40-6)25(19)37)28(41-7)17(31(21)4)10-32(15)16(9-30-29(38)13(3)33)18(14)24(36)26(11)39-5/h15-17,21,28H,8-10H2,1-7H3,(H,30,38)/t15-,16-,17+,21-,28+/m0/s1
InChI Key JIJFDUYXCLTCFT-FZLBTGRLSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C29H33N3O9
Molecular Weight 567.60 g/mol
Exact Mass 567.22167964 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.42
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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66082-29-9
2-oxo-N-(((5S,6R,9R,14aS,15R)-2,5,11-trimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-1,5,6,7,9,10,13,14,14a,15-decahydro-4H-6,15-epiminobenzo[4,5]azocino[1,2-b]isoquinolin-9-yl)methyl)propanamide
SCHEMBL1600944
DTXSID00984578
2-Oxo-N-[(2,5,11-trimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-1,5,6,7,9,10,13,14,14a,15-decahydro-4H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl)methyl]propanamide
2-oxo-N-[[(1R,2S,10R,13R,14S)-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]propanamide
Propanamide, N-((1,5,6,7,9,10,13,14,14a,15-decahydro-2,5,11-trimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-6,15-imino-4H-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-2-oxo-, (5S-(5-alpha,6-alpha,9-beta,14a-alpha,15-alpha))-

2D Structure

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2D Structure of Saframycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8876 88.76%
Caco-2 - 0.7113 71.13%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6782 67.82%
OATP2B1 inhibitior - 0.7086 70.86%
OATP1B1 inhibitior + 0.9165 91.65%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 0.6854 68.54%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5267 52.67%
P-glycoprotein inhibitior + 0.7395 73.95%
P-glycoprotein substrate + 0.7344 73.44%
CYP3A4 substrate + 0.6647 66.47%
CYP2C9 substrate - 0.8085 80.85%
CYP2D6 substrate - 0.8075 80.75%
CYP3A4 inhibition - 0.6791 67.91%
CYP2C9 inhibition - 0.8531 85.31%
CYP2C19 inhibition - 0.8280 82.80%
CYP2D6 inhibition - 0.9141 91.41%
CYP1A2 inhibition - 0.7424 74.24%
CYP2C8 inhibition - 0.8370 83.70%
CYP inhibitory promiscuity - 0.7875 78.75%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5223 52.23%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9386 93.86%
Skin irritation - 0.7544 75.44%
Skin corrosion - 0.9332 93.32%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4292 42.92%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5783 57.83%
skin sensitisation - 0.8802 88.02%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6949 69.49%
Acute Oral Toxicity (c) III 0.6484 64.84%
Estrogen receptor binding + 0.7033 70.33%
Androgen receptor binding + 0.6980 69.80%
Thyroid receptor binding + 0.5560 55.60%
Glucocorticoid receptor binding + 0.7683 76.83%
Aromatase binding + 0.5758 57.58%
PPAR gamma + 0.6030 60.30%
Honey bee toxicity - 0.8458 84.58%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.6941 69.41%

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
CHEMBL2581 P07339 Cathepsin D 97.97% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 97.62% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.84% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.15% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.63% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.70% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.40% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.39% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.07% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.81% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.12% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.08% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 80.90% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.84% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 80.43% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.38% 97.21%

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 125227
LOTUS LTS0246142
wikiData Q76009813