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Portoamide 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 f901fde0-ae40-4de0-9f28-89a5283ffd09
Taxonomy Organic Polymers > Polypeptides
IUPAC Name [1-[(3S,12R,19S,25R,28S,31E,34S,37R,40S)-12-(3-amino-3-oxopropyl)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-16-yl]-4,5-dihydroxy-7-methyloctan-2-yl] (2S)-2-[acetyl(methyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C73H107N13O21/c1-9-40(5)60-68(101)80-51(38-87)65(98)76-47(10-2)64(97)82-61(41(6)88)69(102)78-49(27-24-43-17-12-11-13-18-43)71(104)85-31-14-19-52(85)66(99)79-50(35-46(36-57(92)56(91)33-39(3)4)107-73(106)55(83(8)42(7)89)34-44-22-25-45(90)26-23-44)62(95)70(103)77-48(28-29-58(74)93)63(96)75-37-59(94)84-30-16-21-54(84)72(105)86-32-15-20-53(86)67(100)81-60/h10-13,17-18,22-23,25-26,39-41,46,48-57,60-62,87-88,90-92,95H,9,14-16,19-21,24,27-38H2,1-8H3,(H2,74,93)(H,75,96)(H,76,98)(H,77,103)(H,78,102)(H,79,99)(H,80,101)(H,81,100)(H,82,97)/b47-10+/t40-,41+,46?,48+,49+,50?,51-,52-,53-,54-,55-,56?,57?,60+,61-,62?/m0/s1
InChI Key XCGGFKXEWPNQFS-ABXPXLQLSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C73H107N13O21
Molecular Weight 1502.70 g/mol
Exact Mass 1501.77044747 g/mol
Topological Polar Surface Area (TPSA) 505.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -3.05
H-Bond Acceptor 21
H-Bond Donor 15
Rotatable Bonds 22

Synonyms

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DTXSID201296515

2D Structure

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2D Structure of Portoamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8062 80.62%
Caco-2 - 0.8630 86.30%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5791 57.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7957 79.57%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9515 95.15%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8791 87.91%
CYP3A4 substrate + 0.7593 75.93%
CYP2C9 substrate - 0.7858 78.58%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.6691 66.91%
CYP2C9 inhibition - 0.8373 83.73%
CYP2C19 inhibition - 0.8728 87.28%
CYP2D6 inhibition - 0.8775 87.75%
CYP1A2 inhibition - 0.8973 89.73%
CYP2C8 inhibition + 0.8465 84.65%
CYP inhibitory promiscuity - 0.9182 91.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5411 54.11%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7622 76.22%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7248 72.48%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5492 54.92%
skin sensitisation - 0.8707 87.07%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7601 76.01%
Acute Oral Toxicity (c) III 0.6230 62.30%
Estrogen receptor binding + 0.5737 57.37%
Androgen receptor binding + 0.7619 76.19%
Thyroid receptor binding + 0.6898 68.98%
Glucocorticoid receptor binding + 0.8206 82.06%
Aromatase binding + 0.7418 74.18%
PPAR gamma + 0.7985 79.85%
Honey bee toxicity - 0.6049 60.49%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9582 95.82%

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 99.96% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.67% 96.09%
CHEMBL3837 P07711 Cathepsin L 98.96% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.43% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.89% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.61% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.49% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.64% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.24% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.14% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.87% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.45% 95.56%
CHEMBL1801 P00747 Plasminogen 94.16% 92.44%
CHEMBL226 P30542 Adenosine A1 receptor 92.66% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 92.63% 90.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.59% 94.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.46% 100.00%
CHEMBL268 P43235 Cathepsin K 90.11% 96.85%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.70% 94.66%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.66% 97.14%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 89.12% 97.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.89% 89.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.76% 94.08%
CHEMBL1902 P62942 FK506-binding protein 1A 88.53% 97.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.52% 95.89%
CHEMBL4071 P08311 Cathepsin G 88.12% 94.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.04% 99.17%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.52% 99.18%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.62% 82.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.26% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.83% 90.71%
CHEMBL2996 Q05655 Protein kinase C delta 84.43% 97.79%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.40% 95.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.77% 91.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.09% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.77% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.41% 100.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.33% 95.34%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.09% 93.03%

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 146683714
LOTUS LTS0201426
wikiData Q105325021