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Lepiotaprocerin C

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 91f6ef84-4817-4a14-a519-1c21130da908
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name (1R,3R,4R,5R,7R,9S,11R,15R,20S)-3,3',5,11,16,16,20-heptamethylspiro[8,22-dioxahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-12(21),18-diene-7,5'-furan]-2',17-dione
SMILES (Canonical) CC1CC2(C=C(C(=O)O2)C)OC3C1C4(CC5C6=C(C4(C3)C)CCC7C6(C(=CC(=O)C7(C)C)O5)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(C[C@@H]5C6=C([C@@]4(C3)C)CC[C@@H]7[C@@]6(C(=CC(=O)C7(C)C)O5)C)C
InChI InChI=1S/C30H38O5/c1-15-11-30(12-16(2)25(32)35-30)34-19-14-27(5)17-8-9-20-26(3,4)21(31)10-22-29(20,7)24(17)18(33-22)13-28(27,6)23(15)19/h10,12,15,18-20,23H,8-9,11,13-14H2,1-7H3/t15-,18-,19+,20+,23+,27+,28-,29-,30-/m1/s1
InChI Key WLZQKXJQTOONOM-YKDJOFNISA-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) 61.80 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.65
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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(1R,3R,4R,5R,7R,9S,11R,15R,20S)-3,3',5,11,16,16,20-heptamethylspiro(8,22-dioxahexacyclo(17.2.1.03,11.04,9.012,21.015,20)docosa-12(21),18-diene-7,5'-furan)-2',17-dione
(1R,3R,4R,5R,7R,9S,11R,15R,20S)-3,3',5,11,16,16,20-heptamethylspiro[8,22-dioxahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-12(21),18-diene-7,5'-furan]-2',17-dione
RefChem:152805
CHEBI:216764
(1R,3R,4R,5R,7R,9S,11R,15R,20S)-3,3',5,11,16,16,20-heptamethylspiro[8,22-dioxahexacyclo[17.2.1.03,11.04,9.012,21.015,20]docosa-12(21),18-diene-7,5'-uran]-2',17-dione

2D Structure

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2D Structure of Lepiotaprocerin C

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 - 0.5616 56.16%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8239 82.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8497 84.97%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.9490 94.90%
P-glycoprotein inhibitior + 0.8121 81.21%
P-glycoprotein substrate - 0.5456 54.56%
CYP3A4 substrate + 0.6796 67.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8782 87.82%
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 + 0.6761 67.61%
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 - 0.9179 91.79%
Skin irritation + 0.5388 53.88%
Skin corrosion - 0.8207 82.07%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7230 72.30%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5043 50.43%
skin sensitisation - 0.7196 71.96%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.7544 75.44%
Acute Oral Toxicity (c) III 0.5411 54.11%
Estrogen receptor binding + 0.8263 82.63%
Androgen receptor binding + 0.7446 74.46%
Thyroid receptor binding + 0.6715 67.15%
Glucocorticoid receptor binding + 0.8789 87.89%
Aromatase binding + 0.8596 85.96%
PPAR gamma + 0.7117 71.17%
Honey bee toxicity - 0.7566 75.66%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7200 72.00%
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 95.54% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.73% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.49% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.05% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.48% 97.09%
CHEMBL1871 P10275 Androgen Receptor 87.40% 96.43%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.92% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.83% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.22% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.85% 97.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.22% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.14% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.09% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.98% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.64% 82.69%
CHEMBL2581 P07339 Cathepsin D 81.59% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.48% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.75% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.59% 93.03%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.30% 86.00%

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 146684200
LOTUS LTS0114224
wikiData Q105308387