PlantaeDB Logo
Login Sign-up

Phakellistatin 12

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

Top
Internal ID bfde96a6-e524-44d0-b682-f76534cd7dde
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,9S,12S,15S,21S,27S,30S,33S,36S,39S)-33-benzyl-9,36-bis[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H86N10O12/c1-8-35(5)48-55(77)62-42(32-38-17-11-10-12-18-38)52(74)66-50(37(7)71)56(78)63-43(31-34(3)4)57(79)69-29-15-21-46(69)58(80)67-27-13-19-44(67)53(75)61-41(33-39-23-25-40(72)26-24-39)51(73)65-49(36(6)9-2)60(82)70-30-16-22-47(70)59(81)68-28-14-20-45(68)54(76)64-48/h10-12,17-18,23-26,34-37,41-50,71-72H,8-9,13-16,19-22,27-33H2,1-7H3,(H,61,75)(H,62,77)(H,63,78)(H,64,76)(H,65,73)(H,66,74)/t35-,36-,37+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChI Key AVIDVWPKZDUQCE-HVZWLOKRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C60H86N10O12
Molecular Weight 1139.40 g/mol
Exact Mass 1138.64266822 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 1.58
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

Top
SCHEMBL2353639
CHEMBL2369700

2D Structure

Top
2D Structure of Phakellistatin 12

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8148 81.48%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7154 71.54%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.8520 85.20%
OATP1B3 inhibitior + 0.9235 92.35%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9574 95.74%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate + 0.8354 83.54%
CYP3A4 substrate + 0.6564 65.64%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.7487 74.87%
CYP3A4 inhibition - 0.7884 78.84%
CYP2C9 inhibition - 0.8605 86.05%
CYP2C19 inhibition - 0.8471 84.71%
CYP2D6 inhibition - 0.8415 84.15%
CYP1A2 inhibition - 0.9461 94.61%
CYP2C8 inhibition + 0.5593 55.93%
CYP inhibitory promiscuity - 0.9075 90.75%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6388 63.88%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.7950 79.50%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.7154 71.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6628 66.28%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation - 0.9026 90.26%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6119 61.19%
Acute Oral Toxicity (c) III 0.6497 64.97%
Estrogen receptor binding + 0.7775 77.75%
Androgen receptor binding + 0.7529 75.29%
Thyroid receptor binding + 0.6024 60.24%
Glucocorticoid receptor binding + 0.7522 75.22%
Aromatase binding + 0.6177 61.77%
PPAR gamma + 0.8048 80.48%
Honey bee toxicity - 0.8199 81.99%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9546 95.46%

Targets

Top

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 99.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.37% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.18% 85.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.93% 90.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.55% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.22% 97.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.48% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.40% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.32% 95.89%
CHEMBL3524 P56524 Histone deacetylase 4 91.30% 92.97%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.09% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.61% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.41% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 88.82% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.48% 97.14%
CHEMBL4447 Q9Y337 Kallikrein 5 87.27% 87.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.13% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.80% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 86.60% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 86.41% 95.93%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.97% 99.18%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.21% 92.67%
CHEMBL206 P03372 Estrogen receptor alpha 84.81% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.72% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.56% 90.71%
CHEMBL3202 P48147 Prolyl endopeptidase 81.21% 90.65%
CHEMBL1937 Q92769 Histone deacetylase 2 81.09% 94.75%
CHEMBL4616 Q92847 Ghrelin receptor 80.52% 92.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.26% 97.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.11% 93.03%

Plants that contains it

Top
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

Top
PubChem 21578711
LOTUS LTS0101266
wikiData Q104919522