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Saframycin B

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 02bfa824-efb4-400a-92d6-0e5f5a2b7d41
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones
IUPAC Name N-[[(1S,2S,10R,13R)-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) CC1=C(C(=O)C2=C(C1=O)CC3CN4C(C2N3C)CC5=C(C4CNC(=O)C(=O)C)C(=O)C(=C(C5=O)C)OC)OC
SMILES (Isomeric) CC1=C(C(=O)C2=C(C1=O)C[C@@H]3CN4[C@H]([C@H]2N3C)CC5=C([C@@H]4CNC(=O)C(=O)C)C(=O)C(=C(C5=O)C)OC)OC
InChI InChI=1S/C28H31N3O8/c1-11-22(33)15-7-14-10-31-17(21(30(14)4)20(15)25(36)27(11)39-6)8-16-19(18(31)9-29-28(37)13(3)32)24(35)26(38-5)12(2)23(16)34/h14,17-18,21H,7-10H2,1-6H3,(H,29,37)/t14-,17+,18+,21-/m1/s1
InChI Key KOHPLTGVBZMVDW-BBTHKVSRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H31N3O8
Molecular Weight 537.60 g/mol
Exact Mass 537.21111496 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.04
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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66082-28-8
N-[[(1S,2S,10R,13R)-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
SAFRAMYCIN-B
DTXSID40984577
KOHPLTGVBZMVDW-BBTHKVSRSA-N
Propanamide, N-((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-oxo-, (6S-(6-alpha,9-beta,14a-alpha,15-alpha))-
N-[(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 B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8876 88.76%
Caco-2 - 0.6785 67.85%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6782 67.82%
OATP2B1 inhibitior - 0.8510 85.10%
OATP1B1 inhibitior + 0.9292 92.92%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 0.6854 68.54%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6465 64.65%
P-glycoprotein inhibitior + 0.7054 70.54%
P-glycoprotein substrate + 0.7437 74.37%
CYP3A4 substrate + 0.6487 64.87%
CYP2C9 substrate - 0.8077 80.77%
CYP2D6 substrate - 0.7993 79.93%
CYP3A4 inhibition - 0.6791 67.91%
CYP2C9 inhibition - 0.8531 85.31%
CYP2C19 inhibition - 0.8280 82.80%
CYP2D6 inhibition - 0.9141 91.41%
CYP1A2 inhibition - 0.7424 74.24%
CYP2C8 inhibition - 0.9003 90.03%
CYP inhibitory promiscuity - 0.7875 78.75%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5223 52.23%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9399 93.99%
Skin irritation - 0.7544 75.44%
Skin corrosion - 0.9332 93.32%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4590 45.90%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5450 54.50%
skin sensitisation - 0.8802 88.02%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7411 74.11%
Acute Oral Toxicity (c) III 0.6484 64.84%
Estrogen receptor binding + 0.7233 72.33%
Androgen receptor binding + 0.6403 64.03%
Thyroid receptor binding + 0.5465 54.65%
Glucocorticoid receptor binding + 0.7385 73.85%
Aromatase binding + 0.5641 56.41%
PPAR gamma + 0.5415 54.15%
Honey bee toxicity - 0.8724 87.24%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.6941 69.41%

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 98.32% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.02% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.24% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.83% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.55% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.79% 99.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.58% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 85.05% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.02% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.62% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.14% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.18% 95.89%

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 171748
LOTUS LTS0168751
wikiData Q82971851