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Lepiotaprocerin G

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 57e99449-1b24-4846-aecd-c8ade5d58548
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name (2R,4S,6R,8R,9R,10R,14S,19R)-2,3',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),15-diene-6,5'-furan]-2',12,17-trione
SMILES (Canonical) CC1CC2(C=C(C(=O)O2)C)OC3C1C4(CC(=O)C5=C(C4(C3)C)CCC6C5(C=CC(=O)C6(C)C)C)C
SMILES (Isomeric) C[C@@H]1C[C@@]2(C=C(C(=O)O2)C)O[C@@H]3[C@H]1[C@]4(CC(=O)C5=C([C@@]4(C3)C)CC[C@@H]6[C@@]5(C=CC(=O)C6(C)C)C)C
InChI InChI=1S/C30H38O5/c1-16-12-30(13-17(2)25(33)35-30)34-20-15-28(6)18-8-9-21-26(3,4)22(32)10-11-27(21,5)24(18)19(31)14-29(28,7)23(16)20/h10-11,13,16,20-21,23H,8-9,12,14-15H2,1-7H3/t16-,20+,21+,23+,27+,28+,29-,30-/m1/s1
InChI Key LHCUTNFOYPPTFQ-ZIGGBWKSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H38O5
Molecular Weight 478.60 g/mol
Exact Mass 478.27192431 g/mol
Topological Polar Surface Area (TPSA) 69.70 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.49
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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(2R,4S,6R,8R,9R,10R,14S,19R)-2,3',8,10,14,18,18-heptamethylspiro(5-oxapentacyclo(11.8.0.02,10.04,9.014,19)henicosa-1(13),15-diene-6,5'-furan)-2',12,17-trione
(2R,4S,6R,8R,9R,10R,14S,19R)-2,3',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),15-diene-6,5'-furan]-2',12,17-trione
RefChem:152809
CHEBI:216789
(2R,4S,6R,8R,9R,10R,14S,19R)-2,3',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),15-diene-6,5'-uran]-2',12,17-trione

2D Structure

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2D Structure of Lepiotaprocerin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 - 0.5752 57.52%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8239 82.39%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.8635 86.35%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.9360 93.60%
P-glycoprotein inhibitior + 0.8464 84.64%
P-glycoprotein substrate - 0.5243 52.43%
CYP3A4 substrate + 0.7080 70.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8907 89.07%
CYP3A4 inhibition - 0.6658 66.58%
CYP2C9 inhibition - 0.9033 90.33%
CYP2C19 inhibition - 0.9343 93.43%
CYP2D6 inhibition - 0.9495 94.95%
CYP1A2 inhibition - 0.7386 73.86%
CYP2C8 inhibition + 0.6873 68.73%
CYP inhibitory promiscuity - 0.9238 92.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5079 50.79%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9336 93.36%
Skin irritation + 0.5388 53.88%
Skin corrosion - 0.8207 82.07%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7353 73.53%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5082 50.82%
skin sensitisation - 0.7196 71.96%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6790 67.90%
Acute Oral Toxicity (c) III 0.5411 54.11%
Estrogen receptor binding + 0.8231 82.31%
Androgen receptor binding + 0.7246 72.46%
Thyroid receptor binding + 0.7680 76.80%
Glucocorticoid receptor binding + 0.8670 86.70%
Aromatase binding + 0.8612 86.12%
PPAR gamma + 0.6787 67.87%
Honey bee toxicity - 0.8097 80.97%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9937 99.37%

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 96.60% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.82% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.78% 85.14%
CHEMBL2581 P07339 Cathepsin D 90.95% 98.95%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.52% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.53% 97.09%
CHEMBL1871 P10275 Androgen Receptor 89.31% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 89.18% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.36% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.90% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.00% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.70% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.42% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.13% 94.80%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.11% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.40% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.15% 92.94%
CHEMBL1951 P21397 Monoamine oxidase A 81.14% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.37% 94.00%

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 139051948
LOTUS LTS0159147
wikiData Q105151685