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Saframycin G

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 1d4773a0-1cfb-4c63-9270-53d2e0c1fa19
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones
IUPAC Name N-[[(1R,2S,10R,13R,14S)-12-cyano-14-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/C29H30N4O9/c1-10-22(35)13-7-14-20-18-19(23(36)11(2)28(42-6)26(18)39)24(37)21(32(20)4)15(8-30)33(14)16(9-31-29(40)12(3)34)17(13)25(38)27(10)41-5/h14-16,20-21,24,37H,7,9H2,1-6H3,(H,31,40)/t14-,15?,16-,20-,21+,24-/m0/s1
InChI Key YQQUMADRNAOVHP-SEBJRLBMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H30N4O9
Molecular Weight 578.60 g/mol
Exact Mass 578.20127855 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -1.18
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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14-Hydroxysaframycin A
92569-02-3
RefChem:180816
N-[[(1R,2S,10R,13R,14S)-12-cyano-14-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
Propanamide, N-((7-cyano-1,5,6,7,9,10,13,14,14a,15-decahydro-5-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-, (5S-(5alpha,6alpha,7alpha,9beta,14aalpha,15alpha))-
DTXSID60919104
N-[(7-Cyano-5-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
N-{[(5S,6R,9R,14aS,15R)-7-Cyano-5-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 Saframycin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8649 86.49%
Caco-2 - 0.7880 78.80%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6754 67.54%
OATP2B1 inhibitior - 0.7094 70.94%
OATP1B1 inhibitior + 0.8995 89.95%
OATP1B3 inhibitior + 0.9278 92.78%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.5534 55.34%
P-glycoprotein inhibitior + 0.6731 67.31%
P-glycoprotein substrate + 0.8033 80.33%
CYP3A4 substrate + 0.6649 66.49%
CYP2C9 substrate - 0.8015 80.15%
CYP2D6 substrate - 0.7975 79.75%
CYP3A4 inhibition - 0.6878 68.78%
CYP2C9 inhibition - 0.8073 80.73%
CYP2C19 inhibition - 0.8411 84.11%
CYP2D6 inhibition - 0.9098 90.98%
CYP1A2 inhibition - 0.8070 80.70%
CYP2C8 inhibition - 0.6518 65.18%
CYP inhibitory promiscuity - 0.8824 88.24%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5474 54.74%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9356 93.56%
Skin irritation - 0.7663 76.63%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5733 57.33%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5399 53.99%
skin sensitisation - 0.8763 87.63%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6525 65.25%
Acute Oral Toxicity (c) III 0.5984 59.84%
Estrogen receptor binding + 0.6930 69.30%
Androgen receptor binding + 0.6952 69.52%
Thyroid receptor binding + 0.5549 55.49%
Glucocorticoid receptor binding + 0.7335 73.35%
Aromatase binding + 0.6278 62.78%
PPAR gamma + 0.5806 58.06%
Honey bee toxicity - 0.7310 73.10%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.6522 65.22%

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 99.28% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.92% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.60% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.84% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.16% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.97% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.86% 91.11%
CHEMBL2535 P11166 Glucose transporter 86.17% 98.75%
CHEMBL5028 O14672 ADAM10 85.98% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.97% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.76% 97.25%
CHEMBL1871 P10275 Androgen Receptor 83.98% 96.43%
CHEMBL4208 P20618 Proteasome component C5 83.20% 90.00%

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 3086353
LOTUS LTS0125246
wikiData Q105195332