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Patellamide F

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 5b80b3d7-0d8a-463b-a742-48b39b1b7e65
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (4S,7R,8S,11R,18S,22S,25R)-25-benzyl-7-methyl-4,11,18-tri(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
SMILES (Canonical) CC1C2C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(CO4)C(=O)NC(C5=NC(=CS5)C(=O)NC(C(=N2)O1)C(C)C)CC6=CC=CC=C6)C(C)C)C(C)C
SMILES (Isomeric) C[C@@H]1[C@H]2C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H](CO4)C(=O)N[C@@H](C5=NC(=CS5)C(=O)N[C@H](C(=N2)O1)C(C)C)CC6=CC=CC=C6)C(C)C)C(C)C
InChI InChI=1S/C37H46N8O6S2/c1-17(2)26-34-39-23(14-50-34)30(46)38-22(13-21-11-9-8-10-12-21)36-40-24(15-52-36)31(47)43-27(18(3)4)35-45-29(20(7)51-35)33(49)44-28(19(5)6)37-41-25(16-53-37)32(48)42-26/h8-12,15-20,22-23,26-29H,13-14H2,1-7H3,(H,38,46)(H,42,48)(H,43,47)(H,44,49)/t20-,22-,23+,26+,27+,28-,29+/m1/s1
InChI Key DIJMIACMPAVWLR-HJXMHUEUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H46N8O6S2
Molecular Weight 762.90 g/mol
Exact Mass 762.29817356 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.02
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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CHEMBL503588
DTXSID20936998
NSC692979
NSC-692979
(4S,7R,8S,11R,18S,22S,25R)-25-benzyl-7-methyl-4,11,18-tri(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
164803-18-3
25-Benzyl-7-methyl-4,11,18-tri(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1~5,8~.1~12,15~.1~19,22~]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol

2D Structure

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2D Structure of Patellamide F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9323 93.23%
Caco-2 - 0.8491 84.91%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5457 54.57%
OATP2B1 inhibitior + 0.7157 71.57%
OATP1B1 inhibitior + 0.8764 87.64%
OATP1B3 inhibitior + 0.9367 93.67%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9731 97.31%
P-glycoprotein inhibitior + 0.7856 78.56%
P-glycoprotein substrate + 0.7188 71.88%
CYP3A4 substrate + 0.6447 64.47%
CYP2C9 substrate - 0.5791 57.91%
CYP2D6 substrate - 0.8726 87.26%
CYP3A4 inhibition - 0.5392 53.92%
CYP2C9 inhibition - 0.7674 76.74%
CYP2C19 inhibition - 0.7083 70.83%
CYP2D6 inhibition - 0.8782 87.82%
CYP1A2 inhibition - 0.6359 63.59%
CYP2C8 inhibition + 0.6772 67.72%
CYP inhibitory promiscuity - 0.7209 72.09%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6303 63.03%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9221 92.21%
Skin irritation - 0.7782 77.82%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6586 65.86%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8424 84.24%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7459 74.59%
Acute Oral Toxicity (c) III 0.6080 60.80%
Estrogen receptor binding + 0.7961 79.61%
Androgen receptor binding + 0.7445 74.45%
Thyroid receptor binding + 0.6366 63.66%
Glucocorticoid receptor binding + 0.6884 68.84%
Aromatase binding + 0.6112 61.12%
PPAR gamma + 0.7301 73.01%
Honey bee toxicity - 0.7917 79.17%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.6980 69.80%

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 98.16% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 93.65% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.64% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.24% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.72% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.95% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.12% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.83% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 88.45% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.97% 85.14%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.92% 88.56%
CHEMBL2996 Q05655 Protein kinase C delta 86.11% 97.79%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.85% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.66% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.79% 94.45%
CHEMBL1949 P62937 Cyclophilin A 84.49% 98.57%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.68% 93.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.54% 94.00%
CHEMBL3891 P07384 Calpain 1 82.60% 93.04%
CHEMBL3384 Q16512 Protein kinase N1 80.86% 80.71%

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 392480
LOTUS LTS0175875
wikiData Q82913198