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Picfeltarraenin II

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 1987b869-c28d-43e0-a124-2e4e80a1b2af
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)-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]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4C(=CCC5C4(C(=O)CC6(C5(CC(C6C7(C(=O)CC(O7)C(C)(C)O)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](C6[C@@]7(C(=O)CC(O7)C(C)(C)O)C)O)C)C)C)C3(C)C)CO)O)O)O)O)O
InChI InChI=1S/C42H66O15/c1-18-28(47)30(49)32(51)35(53-18)56-33-31(50)29(48)22(17-43)54-36(33)55-26-13-11-20-19(37(26,2)3)10-12-23-39(6)15-21(44)34(40(39,7)16-25(46)41(20,23)8)42(9)24(45)14-27(57-42)38(4,5)52/h10,18,20-23,26-36,43-44,47-52H,11-17H2,1-9H3/t18-,20+,21+,22+,23-,26+,27?,28-,29+,30+,31-,32+,33+,34?,35-,36-,39-,40+,41-,42-/m0/s1
InChI Key NZZUCLPDQNWLHB-UCYIXBIWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H66O15
Molecular Weight 811.00 g/mol
Exact Mass 810.44017139 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.67
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Picfeltarraenin II

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 - 0.8802 88.02%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.8881 88.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8239 82.39%
OATP1B3 inhibitior + 0.8879 88.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6015 60.15%
P-glycoprotein inhibitior + 0.7521 75.21%
P-glycoprotein substrate + 0.5514 55.14%
CYP3A4 substrate + 0.7319 73.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8733 87.33%
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 + 0.7024 70.24%
CYP inhibitory promiscuity - 0.9095 90.95%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4803 48.03%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9099 90.99%
Skin irritation + 0.5206 52.06%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7182 71.82%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6403 64.03%
skin sensitisation - 0.9137 91.37%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8065 80.65%
Acute Oral Toxicity (c) I 0.6513 65.13%
Estrogen receptor binding + 0.7520 75.20%
Androgen receptor binding + 0.7521 75.21%
Thyroid receptor binding - 0.5176 51.76%
Glucocorticoid receptor binding + 0.7256 72.56%
Aromatase binding + 0.6697 66.97%
PPAR gamma + 0.7626 76.26%
Honey bee toxicity - 0.6808 68.08%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5700 57.00%
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 99.42% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.94% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.88% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.77% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.73% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.38% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.93% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.56% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.88% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.83% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 88.50% 94.73%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 87.96% 98.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.75% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.50% 97.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.42% 93.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.74% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 86.50% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.39% 100.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 85.35% 83.57%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.76% 92.62%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.68% 96.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.75% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.36% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 82.44% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.59% 92.94%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.06% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.55% 86.92%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.08% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.04% 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.
Picria fel-terrae

Cross-Links

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PubChem 133564714
LOTUS LTS0087998
wikiData Q105188552