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Phallisin

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 b2b5eec6-2a4d-494a-a7ea-789329843d66
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18-hydroxy-34-(1-hydroxyethyl)-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)
SMILES (Isomeric)
InChI InChI=1S/C35H48N8O12S/c1-15-27(48)38-22-9-20-19-6-4-5-7-21(19)41-33(20)56-12-24(34(54)43-11-18(47)8-25(43)31(52)37-15)40-32(53)26(17(3)46)42-28(49)16(2)36-30(51)23(39-29(22)50)10-35(55,13-44)14-45/h4-7,15-18,22-26,41,44-47,55H,8-14H2,1-3H3,(H,36,51)(H,37,52)(H,38,48)(H,39,50)(H,40,53)(H,42,49)
InChI Key SRDQDZSLNAKOIT-UHFFFAOYSA-N
Popularity 16 references in papers

Physical and Chemical Properties

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Molecular Formula C35H48N8O12S
Molecular Weight 804.90 g/mol
Exact Mass 804.31124017 g/mol
Topological Polar Surface Area (TPSA) 337.00 Ų
XlogP -2.70
Atomic LogP (AlogP) -4.77
H-Bond Acceptor 13
H-Bond Donor 12
Rotatable Bonds 5

Synonyms

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19774-69-7
28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18-hydroxy-34-(1-hydroxyethyl)-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
BRN 3028749
DTXSID501046161
18,9-(Iminoethaniminoethaniminoethaniminomethano)-17H-pyrrolo(1',2':5,6)(1,5,8,11)thiatriazacyclopentadecino(15,14-b)indole-4,7,19,22,25,28,31(18H)-heptone,1,2,3,3a,5,6,8,9,10,15-decahydro-29-(2,3-dihydroxy-2-(hydroxymethyl)propyl)-6,26-dimethyl-2-hydroxy-23-(1-hydroxyethyl)-

2D Structure

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2D Structure of Phallisin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7085 70.85%
Caco-2 - 0.8783 87.83%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5186 51.86%
OATP2B1 inhibitior + 0.5054 50.54%
OATP1B1 inhibitior + 0.8084 80.84%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9249 92.49%
P-glycoprotein inhibitior + 0.7166 71.66%
P-glycoprotein substrate + 0.8178 81.78%
CYP3A4 substrate + 0.7204 72.04%
CYP2C9 substrate - 0.7970 79.70%
CYP2D6 substrate - 0.8156 81.56%
CYP3A4 inhibition - 0.7373 73.73%
CYP2C9 inhibition - 0.7882 78.82%
CYP2C19 inhibition - 0.7011 70.11%
CYP2D6 inhibition - 0.8794 87.94%
CYP1A2 inhibition - 0.7414 74.14%
CYP2C8 inhibition + 0.6730 67.30%
CYP inhibitory promiscuity - 0.6555 65.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.5864 58.64%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9137 91.37%
Skin irritation - 0.7626 76.26%
Skin corrosion - 0.9274 92.74%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7057 70.57%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation - 0.8404 84.04%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.4561 45.61%
Acute Oral Toxicity (c) III 0.5583 55.83%
Estrogen receptor binding + 0.7803 78.03%
Androgen receptor binding + 0.7369 73.69%
Thyroid receptor binding + 0.5752 57.52%
Glucocorticoid receptor binding + 0.6446 64.46%
Aromatase binding + 0.6450 64.50%
PPAR gamma + 0.7756 77.56%
Honey bee toxicity - 0.7173 71.73%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.6666 66.66%

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 99.62% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.40% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.44% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.77% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.05% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.98% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 95.04% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.64% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.71% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.09% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.06% 88.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.97% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.93% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 90.75% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.48% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.16% 96.47%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.75% 94.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.76% 95.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.38% 85.94%
CHEMBL299 P17252 Protein kinase C alpha 85.37% 98.03%
CHEMBL1949 P62937 Cyclophilin A 85.36% 98.57%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.13% 97.64%
CHEMBL2535 P11166 Glucose transporter 82.12% 98.75%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.87% 98.46%
CHEMBL1907 P15144 Aminopeptidase N 81.65% 93.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.80% 99.17%

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 115286
LOTUS LTS0139323
wikiData Q104253115