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Decyano-saframycin A

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 50392761-c5f5-4e5c-85e3-c349591c9fa4
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones
IUPAC Name N-[[(1S,2S,10R,12S,13R)-12-hydroxy-7,18-dimethoxy-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]-2-oxopropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H31N3O9/c1-10-21(33)13-7-15-20-19-14(22(34)11(2)26(40-6)24(19)36)8-16(30(20)4)28(38)31(15)17(9-29-27(37)12(3)32)18(13)23(35)25(10)39-5/h15-17,20,28,38H,7-9H2,1-6H3,(H,29,37)/t15-,16+,17-,20+,28-/m0/s1
InChI Key FKBKETJRCKZDAM-SDBDLDFRSA-N
Popularity 3 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) 160.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.72
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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75425-66-0
Decyano-saframycin A
N-[(12-Hydroxy-7,18-dimethoxy-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]-2-oxopropanamide
N-[[(1S,2S,10R,12S,13R)-12-hydroxy-7,18-dimethoxy-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]-2-oxopropanamide
DTXSID80996871
FKBKETJRCKZDAM-SDBDLDFRSA-N
Propanamide, N-((1,5,6,7,9,10,13,14,14a,15-decahydro-7-hydroxy-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-6,15-imino-4H-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-2-oxo-
N-[(7-Hydroxy-2,11-dimethoxy-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]-2-oxopropanamide

2D Structure

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2D Structure of Decyano-saframycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8350 83.50%
Caco-2 - 0.7261 72.61%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6612 66.12%
OATP2B1 inhibitior - 0.8506 85.06%
OATP1B1 inhibitior + 0.9377 93.77%
OATP1B3 inhibitior + 0.9188 91.88%
MATE1 inhibitior - 0.7254 72.54%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6193 61.93%
P-glycoprotein inhibitior + 0.6871 68.71%
P-glycoprotein substrate + 0.7930 79.30%
CYP3A4 substrate + 0.6148 61.48%
CYP2C9 substrate - 0.8064 80.64%
CYP2D6 substrate - 0.8181 81.81%
CYP3A4 inhibition - 0.8579 85.79%
CYP2C9 inhibition - 0.8700 87.00%
CYP2C19 inhibition - 0.8763 87.63%
CYP2D6 inhibition - 0.8874 88.74%
CYP1A2 inhibition - 0.8443 84.43%
CYP2C8 inhibition - 0.8984 89.84%
CYP inhibitory promiscuity - 0.8961 89.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5574 55.74%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9347 93.47%
Skin irritation - 0.7511 75.11%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5603 56.03%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5932 59.32%
skin sensitisation - 0.8816 88.16%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7644 76.44%
Acute Oral Toxicity (c) III 0.5826 58.26%
Estrogen receptor binding + 0.7500 75.00%
Androgen receptor binding + 0.6307 63.07%
Thyroid receptor binding + 0.5697 56.97%
Glucocorticoid receptor binding + 0.7159 71.59%
Aromatase binding + 0.5330 53.30%
PPAR gamma + 0.5530 55.30%
Honey bee toxicity - 0.8570 85.70%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.4694 46.94%

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 98.56% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.61% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.46% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.56% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.17% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.89% 99.23%
CHEMBL5028 O14672 ADAM10 83.40% 97.50%
CHEMBL4208 P20618 Proteasome component C5 83.40% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.28% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.51% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.29% 90.71%

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 3035704
LOTUS LTS0221076
wikiData Q76149869