PicfeltarraeninIB

Details

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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

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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

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

2D Structure

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2D Structure of PicfeltarraeninIB

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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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
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

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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.
Picria fel-terrae

Cross-Links

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PubChem 102120501
LOTUS LTS0170384
wikiData Q105352989