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Saframycin E

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 667504de-4918-48a8-952f-f6f911a8c28c
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzazocines
IUPAC Name 2-oxo-N-[[(1R,2S,10R,13R,14S)-14,16,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide
SMILES (Canonical) CC1=C(C2=C(C3C4CC5=C(C(N4CC(C2O)N3C)CNC(=O)C(=O)C)C(=O)C(=C(C5=O)C)OC)C(=C1OC)O)O
SMILES (Isomeric) CC1=C(C2=C([C@@H]3[C@@H]4CC5=C([C@@H](N4C[C@H]([C@H]2O)N3C)CNC(=O)C(=O)C)C(=O)C(=C(C5=O)C)OC)C(=C1OC)O)O
InChI InChI=1S/C28H33N3O9/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/h14-16,20,23,34-35,37H,7-9H2,1-6H3,(H,29,38)/t14-,15-,16+,20-,23+/m0/s1
InChI Key APNOKSAARSYAPV-QOTHJRBRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H33N3O9
Molecular Weight 555.60 g/mol
Exact Mass 555.22167964 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.33
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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66082-31-3
2-oxo-N-[[(1R,2S,10R,13R,14S)-14,16,19-trihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide
DTXSID70984580
2-Oxo-N-[(1,4,5-trihydroxy-2,11-dimethoxy-3,12,16-trimethyl-10,13-dioxo-6,7,9,10,13,14,14a,15-octahydro-5H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl)methyl]propanamide

2D Structure

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2D Structure of Saframycin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8157 81.57%
Caco-2 - 0.7747 77.47%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5119 51.19%
OATP2B1 inhibitior - 0.7093 70.93%
OATP1B1 inhibitior + 0.8690 86.90%
OATP1B3 inhibitior + 0.9173 91.73%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.4511 45.11%
P-glycoprotein inhibitior + 0.5731 57.31%
P-glycoprotein substrate + 0.7628 76.28%
CYP3A4 substrate + 0.6783 67.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7616 76.16%
CYP3A4 inhibition - 0.7828 78.28%
CYP2C9 inhibition - 0.8170 81.70%
CYP2C19 inhibition - 0.8457 84.57%
CYP2D6 inhibition - 0.8834 88.34%
CYP1A2 inhibition - 0.8311 83.11%
CYP2C8 inhibition - 0.6767 67.67%
CYP inhibitory promiscuity - 0.8364 83.64%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6198 61.98%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9383 93.83%
Skin irritation - 0.7592 75.92%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6550 65.50%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8757 87.57%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9171 91.71%
Acute Oral Toxicity (c) III 0.6436 64.36%
Estrogen receptor binding + 0.6817 68.17%
Androgen receptor binding + 0.6653 66.53%
Thyroid receptor binding - 0.5081 50.81%
Glucocorticoid receptor binding + 0.6800 68.00%
Aromatase binding + 0.5786 57.86%
PPAR gamma + 0.5269 52.69%
Honey bee toxicity - 0.7946 79.46%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.8615 86.15%

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 98.52% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.27% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.94% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.49% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.66% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.48% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.01% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 86.30% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.89% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.86% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.81% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.39% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.37% 94.33%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.29% 96.39%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 125228
LOTUS LTS0212749
wikiData Q76009816