Cordyheptapeptide C
| Internal ID | 2422396e-b42b-4b9c-b635-9f1dfbcbc91d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H63N7O8/c1-30(2)25-36-45(60)54(7)40(28-33-17-12-9-13-18-33)48(63)55-24-14-19-38(55)47(62)52(5)29-41(57)49-37(26-32-15-10-8-11-16-32)46(61)53(6)39(27-34-20-22-35(56)23-21-34)43(58)51-42(31(3)4)44(59)50-36/h8-13,15-18,20-23,30-31,36-40,42,56H,14,19,24-29H2,1-7H3,(H,49,57)(H,50,59)(H,51,58)/t36-,37-,38-,39-,40+,42-/m0/s1 |
| InChI Key | OBPKNQFZNTVEGQ-AWTCUSSHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C48H63N7O8 |
| Molecular Weight | 866.10 g/mol |
| Exact Mass | 865.47381199 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| CHEMBL2063003 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8781 | 87.81% |
| Caco-2 | - | 0.8560 | 85.60% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6398 | 63.98% |
| OATP2B1 inhibitior | + | 0.5666 | 56.66% |
| OATP1B1 inhibitior | + | 0.8393 | 83.93% |
| OATP1B3 inhibitior | + | 0.9171 | 91.71% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9739 | 97.39% |
| P-glycoprotein inhibitior | + | 0.7833 | 78.33% |
| P-glycoprotein substrate | + | 0.8717 | 87.17% |
| CYP3A4 substrate | + | 0.6953 | 69.53% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.7542 | 75.42% |
| CYP2C9 inhibition | - | 0.8608 | 86.08% |
| CYP2C19 inhibition | - | 0.8676 | 86.76% |
| CYP2D6 inhibition | - | 0.9115 | 91.15% |
| CYP1A2 inhibition | - | 0.9767 | 97.67% |
| CYP2C8 inhibition | + | 0.6448 | 64.48% |
| CYP inhibitory promiscuity | - | 0.9912 | 99.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6510 | 65.10% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9171 | 91.71% |
| Skin irritation | - | 0.7925 | 79.25% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.6345 | 63.45% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7130 | 71.30% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5595 | 55.95% |
| skin sensitisation | - | 0.9052 | 90.52% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7095 | 70.95% |
| Acute Oral Toxicity (c) | III | 0.7212 | 72.12% |
| Estrogen receptor binding | + | 0.8182 | 81.82% |
| Androgen receptor binding | + | 0.7342 | 73.42% |
| Thyroid receptor binding | + | 0.6117 | 61.17% |
| Glucocorticoid receptor binding | + | 0.6923 | 69.23% |
| Aromatase binding | + | 0.5603 | 56.03% |
| PPAR gamma | + | 0.7973 | 79.73% |
| Honey bee toxicity | - | 0.8176 | 81.76% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9040 | 90.40% |
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 | 99.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.09% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.66% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.32% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.24% | 97.64% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.88% | 92.97% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.97% | 82.38% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 92.43% | 90.93% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.62% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.32% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.33% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.29% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.01% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.77% | 97.05% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.44% | 95.62% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.13% | 92.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.09% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.81% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.20% | 86.33% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.84% | 85.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.65% | 91.71% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.34% | 98.57% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.06% | 99.18% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.67% | 89.67% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 81.56% | 90.65% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.30% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.01% | 90.00% |
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.
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| There are no matching plants. |
| PubChem | 60155059 |
| LOTUS | LTS0064716 |
| wikiData | Q105189103 |