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Prophalloin

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 205a068e-3642-4a48-be36-3d46c23b5a31
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 34-(1-hydroxyethyl)-28-(2-hydroxy-2-methylpropyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone
SMILES (Canonical) CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CCCC5C(=O)N1)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(C)O)C)C(C)O
SMILES (Isomeric) CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CCCC5C(=O)N1)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(C)O)C)C(C)O
InChI InChI=1S/C35H48N8O9S/c1-16-27(45)38-22-13-20-19-9-6-7-10-21(19)41-33(20)53-15-24(34(51)43-12-8-11-25(43)31(49)37-16)40-32(50)26(18(3)44)42-28(46)17(2)36-30(48)23(39-29(22)47)14-35(4,5)52/h6-7,9-10,16-18,22-26,41,44,52H,8,11-15H2,1-5H3,(H,36,48)(H,37,49)(H,38,45)(H,39,47)(H,40,50)(H,42,46)
InChI Key VXROMVCOGJAUJL-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H48N8O9S
Molecular Weight 756.90 g/mol
Exact Mass 756.32649631 g/mol
Topological Polar Surface Area (TPSA) 277.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -1.69
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 3

Synonyms

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67739-84-8
4-L-Proline-7-(4-hydroxy-L-leucine)phalloidin
Phalloidin, 4-L-proline-7-(4-hydroxy-L-leucine)-
DTXSID501046347

2D Structure

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2D Structure of Prophalloin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7233 72.33%
Caco-2 - 0.8767 87.67%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6427 64.27%
OATP2B1 inhibitior + 0.5197 51.97%
OATP1B1 inhibitior + 0.8383 83.83%
OATP1B3 inhibitior + 0.9304 93.04%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9475 94.75%
P-glycoprotein inhibitior + 0.7377 73.77%
P-glycoprotein substrate + 0.7959 79.59%
CYP3A4 substrate + 0.7121 71.21%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.7980 79.80%
CYP3A4 inhibition - 0.7995 79.95%
CYP2C9 inhibition - 0.7524 75.24%
CYP2C19 inhibition - 0.6050 60.50%
CYP2D6 inhibition - 0.8846 88.46%
CYP1A2 inhibition - 0.8070 80.70%
CYP2C8 inhibition + 0.6470 64.70%
CYP inhibitory promiscuity - 0.6915 69.15%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6026 60.26%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9248 92.48%
Skin irritation - 0.7700 77.00%
Skin corrosion - 0.9229 92.29%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6747 67.47%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.7159 71.59%
skin sensitisation - 0.8435 84.35%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6600 66.00%
Acute Oral Toxicity (c) III 0.6130 61.30%
Estrogen receptor binding + 0.7821 78.21%
Androgen receptor binding + 0.6701 67.01%
Thyroid receptor binding + 0.5642 56.42%
Glucocorticoid receptor binding + 0.6395 63.95%
Aromatase binding + 0.6463 64.63%
PPAR gamma + 0.7715 77.15%
Honey bee toxicity - 0.7878 78.78%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8993 89.93%

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 99.75% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.88% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.79% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.23% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.52% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.19% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 96.05% 97.05%
CHEMBL1914 P06276 Butyrylcholinesterase 94.60% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.19% 97.09%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.65% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 92.61% 92.97%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.17% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.39% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.62% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.59% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.27% 88.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.71% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.01% 95.89%
CHEMBL333 P08253 Matrix metalloproteinase-2 88.56% 96.31%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.42% 99.23%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.78% 90.93%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.81% 93.03%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.12% 98.46%
CHEMBL2535 P11166 Glucose transporter 83.95% 98.75%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.55% 99.18%
CHEMBL3384 Q16512 Protein kinase N1 81.70% 80.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.11% 93.04%
CHEMBL2443 P49862 Kallikrein 7 80.82% 94.00%
CHEMBL217 P14416 Dopamine D2 receptor 80.54% 95.62%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.39% 90.71%

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 155035
LOTUS LTS0138484
wikiData Q104253119