PlantaeDB Logo
Login Sign-up

Saframycin H

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

Top
Internal ID 4df20753-88ca-480e-90e8-baf692023520
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones
IUPAC Name N-[[(1R,2S,10R,13S)-12-cyano-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-hydroxy-2-methyl-4-oxopentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H36N4O9/c1-13(37)10-32(4,43)31(42)34-12-21-22-16(25(38)14(2)29(44-6)27(22)40)9-19-24-23-17(26(39)15(3)30(45-7)28(23)41)8-18(35(24)5)20(11-33)36(19)21/h18-21,24,43H,8-10,12H2,1-7H3,(H,34,42)/t18-,19-,20?,21-,24-,32?/m0/s1
InChI Key PYOFDRKUKHPATO-JLUOOAMSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H36N4O9
Molecular Weight 620.60 g/mol
Exact Mass 620.24822874 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -0.01
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
25-Dihydro-25-beta-ketopropylsaframycin A
92569-01-2
N-(((1R,2S,10R,13S)-12-cyano-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-hydroxy-2-methyl-4-oxopentanamide
N-[[(1R,2S,10R,13S)-12-cyano-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-hydroxy-2-methyl-4-oxopentanamide
RefChem:180817
Pentanamide, N-((7-cyano-1,5,6,7,9,10,13,14,14a,15-decahydro-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-hydroxy-2-methyl-4-oxo-
SCHEMBL29883991
DTXSID20919105
N-[(7-Cyano-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-hydroxy-2-methyl-4-oxopentanimidic acid

2D Structure

Top
2D Structure of Saframycin H

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8641 86.41%
Caco-2 - 0.8114 81.14%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5058 50.58%
OATP2B1 inhibitior - 0.5629 56.29%
OATP1B1 inhibitior + 0.8990 89.90%
OATP1B3 inhibitior + 0.9235 92.35%
MATE1 inhibitior - 0.8480 84.80%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8834 88.34%
P-glycoprotein inhibitior + 0.7348 73.48%
P-glycoprotein substrate + 0.8674 86.74%
CYP3A4 substrate + 0.6500 65.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8218 82.18%
CYP3A4 inhibition - 0.9007 90.07%
CYP2C9 inhibition - 0.8504 85.04%
CYP2C19 inhibition - 0.8688 86.88%
CYP2D6 inhibition - 0.9045 90.45%
CYP1A2 inhibition - 0.8354 83.54%
CYP2C8 inhibition - 0.6636 66.36%
CYP inhibitory promiscuity - 0.9684 96.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5234 52.34%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9259 92.59%
Skin irritation - 0.7484 74.84%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5306 53.06%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5584 55.84%
skin sensitisation - 0.8620 86.20%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7135 71.35%
Acute Oral Toxicity (c) III 0.5611 56.11%
Estrogen receptor binding + 0.7610 76.10%
Androgen receptor binding + 0.6614 66.14%
Thyroid receptor binding + 0.5870 58.70%
Glucocorticoid receptor binding + 0.7554 75.54%
Aromatase binding + 0.6889 68.89%
PPAR gamma + 0.6542 65.42%
Honey bee toxicity - 0.7749 77.49%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.4243 42.43%

Targets

Top

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 99.17% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.09% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.66% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.52% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.88% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.51% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.70% 95.56%
CHEMBL2535 P11166 Glucose transporter 86.48% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.43% 94.45%
CHEMBL5028 O14672 ADAM10 83.75% 97.50%
CHEMBL1871 P10275 Androgen Receptor 82.39% 96.43%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.90% 90.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.01% 94.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.64% 96.25%

Plants that contains it

Top
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

Top
PubChem 3086352
LOTUS LTS0013674
wikiData Q82891535