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10',22'-dihydroxy-7',18'-dimethyl-4-oxo-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-ene]-14'-carbaldehyde

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 7c685120-8254-4c98-a2db-2ea31a709bbf
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids
IUPAC Name 10',22'-dihydroxy-7',18'-dimethyl-4-oxo-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-ene]-14'-carbaldehyde
SMILES (Canonical) CC1CC2(C3(C(O1)OC4CC5=CCC6C(C5(CC4O3)C=O)CCC7(C6(CCC7C8=CC(=O)OC8)O)C)O)NC(=O)CS2
SMILES (Isomeric) CC1CC2(C3(C(O1)OC4CC5=CCC6C(C5(CC4O3)C=O)CCC7(C6(CCC7C8=CC(=O)OC8)O)C)O)NC(=O)CS2
InChI InChI=1S/C31H39NO9S/c1-16-11-30(32-24(34)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-33)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h3,9,15-16,19-23,26,36-37H,4-8,10-14H2,1-2H3,(H,32,34)
InChI Key PNKMHTIJBXNGLP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H39NO9S
Molecular Weight 601.70 g/mol
Exact Mass 601.23455300 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 2.12
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10',22'-dihydroxy-7',18'-dimethyl-4-oxo-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-ene]-14'-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9026 90.26%
Caco-2 - 0.8509 85.09%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7583 75.83%
OATP2B1 inhibitior - 0.7146 71.46%
OATP1B1 inhibitior + 0.8617 86.17%
OATP1B3 inhibitior + 0.9427 94.27%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9155 91.55%
P-glycoprotein inhibitior + 0.7250 72.50%
P-glycoprotein substrate + 0.7549 75.49%
CYP3A4 substrate + 0.7271 72.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8835 88.35%
CYP3A4 inhibition - 0.9283 92.83%
CYP2C9 inhibition - 0.7921 79.21%
CYP2C19 inhibition - 0.6842 68.42%
CYP2D6 inhibition - 0.9184 91.84%
CYP1A2 inhibition - 0.8187 81.87%
CYP2C8 inhibition + 0.6583 65.83%
CYP inhibitory promiscuity - 0.8429 84.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4410 44.10%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9400 94.00%
Skin irritation - 0.7276 72.76%
Skin corrosion - 0.9159 91.59%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7397 73.97%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5324 53.24%
skin sensitisation - 0.8303 83.03%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6148 61.48%
Acute Oral Toxicity (c) III 0.5595 55.95%
Estrogen receptor binding + 0.8108 81.08%
Androgen receptor binding + 0.7822 78.22%
Thyroid receptor binding + 0.5166 51.66%
Glucocorticoid receptor binding + 0.7516 75.16%
Aromatase binding + 0.7248 72.48%
PPAR gamma + 0.6284 62.84%
Honey bee toxicity - 0.6895 68.95%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9658 96.58%

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
CHEMBL1937 Q92769 Histone deacetylase 2 96.20% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.05% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.95% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.92% 93.40%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.88% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.63% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.39% 97.25%
CHEMBL2581 P07339 Cathepsin D 90.26% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.77% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.36% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.91% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.79% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.10% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.87% 93.04%
CHEMBL226 P30542 Adenosine A1 receptor 85.76% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.38% 99.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.29% 92.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.26% 97.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.24% 94.80%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.09% 88.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.80% 82.69%
CHEMBL325 Q13547 Histone deacetylase 1 83.07% 95.92%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.71% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.33% 90.08%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.03% 83.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.12% 89.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.07% 85.30%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.91% 97.28%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.33% 95.53%

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.
Asclepias tuberosa

Cross-Links

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PubChem 85183831
LOTUS LTS0248944
wikiData Q105212018