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Saframycin D

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 2b4dff50-2eaf-4f40-82d9-e075fd593976
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzazocines
IUPAC Name N-[[(1S,2S,10R,13S)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H31N3O9/c1-10-21(33)13-7-14-20-18-19(22(34)11(2)27(40-6)25(18)37)23(35)16(30(20)4)9-31(14)15(8-29-28(38)12(3)32)17(13)24(36)26(10)39-5/h14-16,20,34,37H,7-9H2,1-6H3,(H,29,38)/t14-,15-,16-,20+/m0/s1
InChI Key JRGSNFZUTBSLSG-ZKNHNOBHSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C28H31N3O9
Molecular Weight 553.60 g/mol
Exact Mass 553.20602957 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.48
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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66082-30-2
N-[[(1S,2S,10R,13S)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide
N-(((1S,2S,10R,13S)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo(11.7.1.02,11.04,9.015,20)henicosa-4(9),6,15(20),16,18-pentaen-10-yl)methyl)-2-oxopropanamide
RefChem:180813
DTXSID60984579
CHEBI:219607
Propanamide, N-((6,7,9,10,13,14,14a,15-octahydro-1,4-dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-5,10,13-trioxo-6,15-imino-5H-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-2-oxo-, (6R-(6-alpha,9-beta,14a-alpha,15-alpha))-
N-[(1,4-Dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-5,10,13-trioxo-6,7,9,10,13,14,14a,15-octahydro-5H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl)methyl]-2-oxopropanamide
N-{[(6S,9R,14aS,15S)-1,4-Dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-5,10,13-trioxo-6,7,9,10,13,14,14a,15-octahydro-5H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl]methyl}-2-oxopropanamide

2D Structure

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2D Structure of Saframycin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8260 82.60%
Caco-2 - 0.7432 74.32%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6885 68.85%
OATP2B1 inhibitior - 0.7101 71.01%
OATP1B1 inhibitior + 0.8697 86.97%
OATP1B3 inhibitior + 0.9245 92.45%
MATE1 inhibitior - 0.8054 80.54%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6783 67.83%
P-glycoprotein inhibitior - 0.4333 43.33%
P-glycoprotein substrate + 0.7480 74.80%
CYP3A4 substrate + 0.6893 68.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7835 78.35%
CYP3A4 inhibition - 0.5957 59.57%
CYP2C9 inhibition - 0.8314 83.14%
CYP2C19 inhibition - 0.8273 82.73%
CYP2D6 inhibition - 0.8975 89.75%
CYP1A2 inhibition - 0.8162 81.62%
CYP2C8 inhibition - 0.6175 61.75%
CYP inhibitory promiscuity - 0.8235 82.35%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5892 58.92%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9317 93.17%
Skin irritation - 0.7664 76.64%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7010 70.10%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8796 87.96%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8637 86.37%
Acute Oral Toxicity (c) III 0.6614 66.14%
Estrogen receptor binding + 0.6854 68.54%
Androgen receptor binding + 0.6446 64.46%
Thyroid receptor binding - 0.5074 50.74%
Glucocorticoid receptor binding + 0.6900 69.00%
Aromatase binding + 0.5540 55.40%
PPAR gamma + 0.5268 52.68%
Honey bee toxicity - 0.8182 81.82%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.8724 87.24%

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
CHEMBL2581 P07339 Cathepsin D 98.21% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.11% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.02% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.94% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.54% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.51% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.77% 93.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.97% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.27% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.00% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.59% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.17% 82.69%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.84% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 80.82% 91.19%

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 171749
LOTUS LTS0086917
wikiData Q82971853