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Cyphomycin

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 3cc4baf2-3f88-4d40-bb3a-986bc5971108
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [6-[6-[8-[(12E,18E)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,20,30-trimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C77H122O26/c1-13-62(99-66-38-76(12,95)74(48(11)98-66)102-65-29-27-63(47(10)97-65)100-75(94)46(9)71(92)49-23-26-58-59(31-49)61(86)30-42(5)67(58)88)43(6)69(90)44(7)70(91)45(8)72-41(4)21-25-51(79)16-14-18-52(80)32-54(82)33-55(83)34-57-35-56(84)37-77(96,103-57)73(93)68(89)40(3)20-24-50(78)17-15-19-53(81)36-60(85)39(2)22-28-64(87)101-72/h21-23,25-26,28,30-31,39-41,43-48,50-57,60,62-63,65-66,68-72,74,78-85,89-92,95-96H,13-20,24,27,29,32-38H2,1-12H3/b25-21+,28-22+
InChI Key ITSGAQYTKYPNTH-SPNOXEBBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C77H122O26
Molecular Weight 1463.80 g/mol
Exact Mass 1462.82243399 g/mol
Topological Polar Surface Area (TPSA) 433.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.13
H-Bond Acceptor 26
H-Bond Donor 14
Rotatable Bonds 15

Synonyms

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SCHEMBL21935133

2D Structure

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2D Structure of Cyphomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9474 94.74%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7043 70.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8085 80.85%
OATP1B3 inhibitior - 0.2590 25.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9623 96.23%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.8503 85.03%
CYP3A4 substrate + 0.7547 75.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8912 89.12%
CYP3A4 inhibition - 0.5050 50.50%
CYP2C9 inhibition - 0.8650 86.50%
CYP2C19 inhibition - 0.8188 81.88%
CYP2D6 inhibition - 0.9172 91.72%
CYP1A2 inhibition - 0.8132 81.32%
CYP2C8 inhibition + 0.8471 84.71%
CYP inhibitory promiscuity - 0.8432 84.32%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6801 68.01%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.8966 89.66%
Skin irritation - 0.5517 55.17%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7738 77.38%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.6553 65.53%
skin sensitisation - 0.8619 86.19%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9031 90.31%
Acute Oral Toxicity (c) III 0.3243 32.43%
Estrogen receptor binding + 0.7594 75.94%
Androgen receptor binding + 0.7518 75.18%
Thyroid receptor binding + 0.7007 70.07%
Glucocorticoid receptor binding + 0.8229 82.29%
Aromatase binding + 0.6515 65.15%
PPAR gamma + 0.8322 83.22%
Honey bee toxicity - 0.5838 58.38%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5748 57.48%
Fish aquatic toxicity + 0.9940 99.40%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.57% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 99.06% 96.38%
CHEMBL2581 P07339 Cathepsin D 98.92% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.23% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.13% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.25% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.17% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.28% 89.00%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 96.25% 95.52%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.11% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.36% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.20% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.92% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.85% 96.47%
CHEMBL4208 P20618 Proteasome component C5 90.66% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.43% 96.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.16% 97.31%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.43% 89.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.34% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.19% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 88.15% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 88.11% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.93% 93.03%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.21% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.19% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.79% 85.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.58% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.93% 97.28%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.32% 90.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.31% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.02% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.97% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 84.81% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.72% 90.71%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.82% 99.18%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.78% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.71% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.69% 93.04%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.24% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.74% 92.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.35% 96.90%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.70% 96.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.64% 99.23%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.50% 96.67%

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 146549475
LOTUS LTS0203480
wikiData Q105120274