PlantaeDB Logo
Login Sign-up

PicfeltarraeninIB

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 2e4c8b63-3089-460c-8af1-fd501c3a5411
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name (2R)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-propan-2-ylfuran-3-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4C(=CCC5C4(C(=O)CC6(C5(CC(C6C7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)CO)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@@]7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)CO)O)O)O)O)O
InChI InChI=1S/C42H64O14/c1-18(2)23-14-26(45)42(9,56-23)35-22(44)15-39(6)25-12-10-20-21(41(25,8)27(46)16-40(35,39)7)11-13-28(38(20,4)5)54-37-34(32(50)30(48)24(17-43)53-37)55-36-33(51)31(49)29(47)19(3)52-36/h10,14,18-19,21-22,24-25,28-37,43-44,47-51H,11-13,15-17H2,1-9H3/t19-,21+,22+,24+,25-,28+,29-,30+,31+,32-,33+,34+,35-,36-,37-,39-,40+,41-,42-/m0/s1
InChI Key YRQJYHITIWJZQN-UGBBSPHQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H64O14
Molecular Weight 792.90 g/mol
Exact Mass 792.42960671 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.68
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

Top
97230-46-1
PicfeltarraeninIB
HY-N2211
AKOS030524963
MS-31457
CS-0019519

2D Structure

Top
2D Structure of PicfeltarraeninIB

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9168 91.68%
Caco-2 - 0.8767 87.67%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.8881 88.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8299 82.99%
OATP1B3 inhibitior + 0.8879 88.79%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.5089 50.89%
P-glycoprotein inhibitior + 0.7491 74.91%
P-glycoprotein substrate + 0.5633 56.33%
CYP3A4 substrate + 0.7201 72.01%
CYP2C9 substrate - 0.7960 79.60%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition - 0.6811 68.11%
CYP2C9 inhibition - 0.8073 80.73%
CYP2C19 inhibition - 0.9331 93.31%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.9182 91.82%
CYP2C8 inhibition + 0.6263 62.63%
CYP inhibitory promiscuity - 0.9095 90.95%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4803 48.03%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9109 91.09%
Skin irritation + 0.5206 52.06%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7467 74.67%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6653 66.53%
skin sensitisation - 0.9137 91.37%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8125 81.25%
Acute Oral Toxicity (c) I 0.6513 65.13%
Estrogen receptor binding + 0.7498 74.98%
Androgen receptor binding + 0.7633 76.33%
Thyroid receptor binding - 0.5254 52.54%
Glucocorticoid receptor binding + 0.7460 74.60%
Aromatase binding + 0.6823 68.23%
PPAR gamma + 0.7513 75.13%
Honey bee toxicity - 0.7130 71.30%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5450 54.50%
Fish aquatic toxicity + 0.9802 98.02%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.84% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.92% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 95.48% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.32% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.41% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.61% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.38% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 90.28% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.12% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.26% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.57% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.44% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.25% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.17% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.64% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.66% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.64% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.62% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 83.72% 90.17%
CHEMBL4208 P20618 Proteasome component C5 83.72% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.60% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.51% 90.08%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.42% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.06% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.37% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.09% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 80.31% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 80.28% 94.73%

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.
Picria fel-terrae

Cross-Links

Top
PubChem 102120501
LOTUS LTS0170384
wikiData Q105352989