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Formaecin 1

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 2c934f4a-82cc-433c-adde-4d9410767417
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S,3R)-2-[[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-hydroxy-4-iminobutanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-(1-hydroxyethylideneamino)-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-4-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C86H141N29O26/c1-41(2)32-53(83(138)139)108-69(124)46(17-9-25-97-85(92)93)102-72(127)54-19-12-29-113(54)80(135)51(33-45-38-96-40-99-45)106-74(129)56-21-15-31-115(56)82(137)65(43(5)140-84-66(100-44(6)117)68(123)67(122)59(39-116)141-84)110-76(131)58-23-13-28-112(58)79(134)48(16-7-8-24-87)103-70(125)49(34-60(89)118)104-71(126)50(35-61(90)119)105-77(132)64(42(3)4)109-75(130)57-22-14-30-114(57)81(136)52(36-62(91)120)107-73(128)55-20-11-27-111(55)78(133)47(101-63(121)37-88)18-10-26-98-86(94)95/h38,40-43,46-59,64-68,84,116,122-123H,7-37,39,87-88H2,1-6H3,(H2,89,118)(H2,90,119)(H2,91,120)(H,96,99)(H,100,117)(H,101,121)(H,102,127)(H,103,125)(H,104,126)(H,105,132)(H,106,129)(H,107,128)(H,108,124)(H,109,130)(H,110,131)(H,138,139)(H4,92,93,97)(H4,94,95,98)/t43-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,64+,65+,66-,67+,68-,84+/m1/s1
InChI Key NPHRRJAKISWIAF-IDJYCQQDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C86H141N29O26
Molecular Weight 1997.20 g/mol
Exact Mass 1996.0602557 g/mol
Topological Polar Surface Area (TPSA) 913.00 Ų
XlogP -4.40
Atomic LogP (AlogP) 0.52
H-Bond Acceptor 30
H-Bond Donor 30
Rotatable Bonds 54

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Formaecin 1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5739 57.39%
Caco-2 - 0.8566 85.66%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4854 48.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8058 80.58%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9489 94.89%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8487 84.87%
CYP3A4 substrate + 0.7442 74.42%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8526 85.26%
CYP3A4 inhibition - 0.8772 87.72%
CYP2C9 inhibition - 0.8957 89.57%
CYP2C19 inhibition - 0.8742 87.42%
CYP2D6 inhibition - 0.9026 90.26%
CYP1A2 inhibition - 0.8728 87.28%
CYP2C8 inhibition + 0.8034 80.34%
CYP inhibitory promiscuity - 0.9705 97.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5725 57.25%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.8952 89.52%
Skin irritation - 0.7650 76.50%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7116 71.16%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5459 54.59%
skin sensitisation - 0.8406 84.06%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8446 84.46%
Acute Oral Toxicity (c) III 0.5538 55.38%
Estrogen receptor binding - 0.5998 59.98%
Androgen receptor binding + 0.7717 77.17%
Thyroid receptor binding + 0.8181 81.81%
Glucocorticoid receptor binding + 0.8458 84.58%
Aromatase binding + 0.8255 82.55%
PPAR gamma + 0.7788 77.88%
Honey bee toxicity - 0.6534 65.34%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity - 0.5455 54.55%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.76% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.04% 98.95%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.72% 98.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.98% 91.11%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 97.32% 85.00%
CHEMBL2514 O95665 Neurotensin receptor 2 96.72% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.43% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.06% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 95.69% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.19% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 94.88% 98.10%
CHEMBL3038469 P24941 CDK2/Cyclin A 94.62% 91.38%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.16% 96.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 93.89% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.39% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.10% 96.47%
CHEMBL1628481 P35414 Apelin receptor 92.74% 97.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.30% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.69% 94.66%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.55% 94.45%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 90.94% 92.32%
CHEMBL5028 O14672 ADAM10 90.84% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.13% 95.50%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 87.99% 96.28%
CHEMBL4581 P52732 Kinesin-like protein 1 87.89% 93.18%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.17% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.97% 94.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.86% 97.53%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.79% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.70% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.08% 95.89%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 84.47% 99.17%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.07% 96.33%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 83.99% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.78% 93.00%
CHEMBL3384 Q16512 Protein kinase N1 83.18% 80.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.00% 97.64%
CHEMBL5646 Q6L5J4 FML2_HUMAN 82.81% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.40% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.28% 95.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.01% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.24% 100.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.16% 90.24%

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 100978749
LOTUS LTS0073400
wikiData Q105183026