Pinensin B
| Internal ID | d7d5d48a-c524-40e1-86b0-30e0a815c286 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (1R,4S,7S,13S,16S,19S,22R,23R,26R,29S,32S,35Z,38Z,43S,44S,47S,50S)-44-[[(2S)-2-[[(Z)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-29,32-bis[(2S)-butan-2-yl]-13-(2-carboxyethyl)-16,19-bis(carboxymethyl)-35,38-di(ethylidene)-7-(1H-imidazol-5-ylmethyl)-23,43,50-trimethyl-4-(2-methylpropyl)-3,6,9,12,15,18,21,28,31,34,37,40,45,48,51-pentadecaoxo-47-propan-2-yl-24,42-dithia-2,5,8,11,14,17,20,27,30,33,36,39,46,49,52-pentadecazabicyclo[20.18.12]dopentacontane-26-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C90H132N26O27S2/c1-15-42(10)68-85(137)110-61(90(142)143)36-145-45(13)70-87(139)108-59(30-66(122)123)80(132)107-58(29-65(120)121)79(131)104-54(22-23-64(118)119)73(125)95-34-63(117)100-56(27-48-32-93-38-97-48)78(130)105-55(25-40(6)7)77(129)109-60(82(134)102-51(17-3)74(126)101-53(19-5)76(128)112-69(43(11)16-2)86(138)113-68)35-144-46(14)71(88(140)111-67(41(8)9)84(136)99-44(12)72(124)114-70)115-81(133)57(28-49-33-94-39-98-49)106-75(127)52(18-4)103-83(135)62-21-20-24-116(62)89(141)50(91)26-47-31-92-37-96-47/h17-19,31-33,37-46,50,54-62,67-71H,15-16,20-30,34-36,91H2,1-14H3,(H,92,96)(H,93,97)(H,94,98)(H,95,125)(H,99,136)(H,100,117)(H,101,126)(H,102,134)(H,103,135)(H,104,131)(H,105,130)(H,106,127)(H,107,132)(H,108,139)(H,109,129)(H,110,137)(H,111,140)(H,112,128)(H,113,138)(H,114,124)(H,115,133)(H,118,119)(H,120,121)(H,122,123)(H,142,143)/b51-17-,52-18-,53-19-/t42-,43-,44-,45+,46-,50-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67-,68-,69-,70-,71+/m0/s1 |
| InChI Key | ZZKXLMIYEUNQFX-JJYMQDPISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C90H132N26O27S2 |
| Molecular Weight | 2074.30 g/mol |
| Exact Mass | 2072.9196654 g/mol |
| Topological Polar Surface Area (TPSA) | 856.00 Ų |
| XlogP | -4.30 |
| Atomic LogP (AlogP) | -5.85 |
| H-Bond Acceptor | 29 |
| H-Bond Donor | 26 |
| Rotatable Bonds | 28 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7066 | 70.66% |
| Caco-2 | - | 0.8609 | 86.09% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.4926 | 49.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7963 | 79.63% |
| OATP1B3 inhibitior | + | 0.9276 | 92.76% |
| MATE1 inhibitior | - | 0.8209 | 82.09% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9785 | 97.85% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8733 | 87.33% |
| CYP3A4 substrate | + | 0.7580 | 75.80% |
| CYP2C9 substrate | - | 0.8040 | 80.40% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | - | 0.8799 | 87.99% |
| CYP2C9 inhibition | - | 0.7794 | 77.94% |
| CYP2C19 inhibition | - | 0.7176 | 71.76% |
| CYP2D6 inhibition | - | 0.9165 | 91.65% |
| CYP1A2 inhibition | - | 0.8278 | 82.78% |
| CYP2C8 inhibition | + | 0.8630 | 86.30% |
| CYP inhibitory promiscuity | - | 0.9099 | 90.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5800 | 58.00% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.7519 | 75.19% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7177 | 71.77% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6667 | 66.67% |
| skin sensitisation | - | 0.8418 | 84.18% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4565 | 45.65% |
| Acute Oral Toxicity (c) | III | 0.5743 | 57.43% |
| Estrogen receptor binding | - | 0.6010 | 60.10% |
| Androgen receptor binding | + | 0.7503 | 75.03% |
| Thyroid receptor binding | + | 0.8430 | 84.30% |
| Glucocorticoid receptor binding | + | 0.8623 | 86.23% |
| Aromatase binding | + | 0.8320 | 83.20% |
| PPAR gamma | + | 0.7782 | 77.82% |
| Honey bee toxicity | - | 0.6134 | 61.34% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9760 | 97.60% |
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 |
|---|---|---|---|---|
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.94% | 93.10% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.91% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.70% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.27% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.89% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.74% | 98.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.26% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.18% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 96.46% | 96.90% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.15% | 90.08% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 96.15% | 90.24% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.91% | 98.24% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 95.10% | 95.00% |
| CHEMBL4071 | P08311 | Cathepsin G | 94.56% | 94.64% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.47% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.29% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.24% | 99.23% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.69% | 99.35% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 93.66% | 96.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.33% | 90.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 93.18% | 95.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.66% | 82.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.40% | 97.14% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.12% | 97.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.90% | 98.59% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.90% | 90.20% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.84% | 91.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.38% | 100.00% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 91.32% | 95.42% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.28% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.84% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.50% | 95.93% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.41% | 89.63% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.91% | 92.29% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 89.87% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.75% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.11% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.86% | 94.75% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.81% | 91.38% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 88.73% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.71% | 90.71% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.69% | 88.42% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 88.67% | 94.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.36% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.20% | 95.56% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 87.72% | 92.32% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.34% | 88.56% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 87.09% | 88.84% |
| CHEMBL4801 | P29466 | Caspase-1 | 86.42% | 96.85% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.35% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.21% | 93.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.48% | 97.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.06% | 94.66% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 84.41% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.16% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.03% | 95.89% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 83.45% | 96.21% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.91% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.90% | 91.19% |
| CHEMBL5500 | Q92831 | Histone acetyltransferase PCAF | 82.85% | 91.96% |
| CHEMBL1628481 | P35414 | Apelin receptor | 82.77% | 97.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.44% | 96.21% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 80.89% | 98.94% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.58% | 92.88% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.47% | 94.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.35% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.08% | 91.07% |
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 | 139588754 |
| LOTUS | LTS0248037 |
| wikiData | Q105386879 |