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(1S,2R,3'R,5'S,7'R,10'R,12'R,14'S,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-7',18'-dimethyl-1,4-dioxo-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 9580cd70-0937-4181-b08d-a7d39101d54b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids
IUPAC Name (1S,2R,3'R,5'S,7'R,10'R,12'R,14'S,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-7',18'-dimethyl-1,4-dioxo-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)
SMILES (Isomeric)
InChI InChI=1S/C31H39NO10S/c1-16-11-30(32-24(34)14-43(30)38)31(37)26(40-16)41-22-10-18-3-4-21-20(28(18,15-33)12-23(22)42-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)39-13-17/h3,9,15-16,19-23,26,36-37H,4-8,10-14H2,1-2H3,(H,32,34)/t16-,19-,20+,21-,22-,23-,26+,27-,28-,29+,30-,31-,43+/m1/s1
InChI Key FKNOCNQAAAQVST-YZGCPXGTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H39NO10S
Molecular Weight 617.70 g/mol
Exact Mass 617.22946761 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP -0.80
Atomic LogP (AlogP) 1.13
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 (1S,2R,3'R,5'S,7'R,10'R,12'R,14'S,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-7',18'-dimethyl-1,4-dioxo-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 + 0.8869 88.69%
Caco-2 - 0.8455 84.55%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5432 54.32%
OATP2B1 inhibitior - 0.7131 71.31%
OATP1B1 inhibitior + 0.8502 85.02%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8594 85.94%
P-glycoprotein inhibitior + 0.7222 72.22%
P-glycoprotein substrate + 0.7800 78.00%
CYP3A4 substrate + 0.7269 72.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8904 89.04%
CYP3A4 inhibition - 0.8724 87.24%
CYP2C9 inhibition - 0.7307 73.07%
CYP2C19 inhibition - 0.6637 66.37%
CYP2D6 inhibition - 0.8873 88.73%
CYP1A2 inhibition - 0.7455 74.55%
CYP2C8 inhibition + 0.6667 66.67%
CYP inhibitory promiscuity - 0.8480 84.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.4695 46.95%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.9366 93.66%
Skin irritation - 0.7410 74.10%
Skin corrosion - 0.9102 91.02%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6471 64.71%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5347 53.47%
skin sensitisation - 0.8256 82.56%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.4580 45.80%
Acute Oral Toxicity (c) III 0.5618 56.18%
Estrogen receptor binding + 0.8063 80.63%
Androgen receptor binding + 0.7907 79.07%
Thyroid receptor binding + 0.5260 52.60%
Glucocorticoid receptor binding + 0.7387 73.87%
Aromatase binding + 0.7165 71.65%
PPAR gamma + 0.6130 61.30%
Honey bee toxicity - 0.6877 68.77%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9727 97.27%

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
CHEMBL1994 P08235 Mineralocorticoid receptor 96.97% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.70% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.24% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.55% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.09% 97.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.68% 93.40%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.31% 94.80%
CHEMBL1937 Q92769 Histone deacetylase 2 93.14% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.84% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.93% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.61% 86.33%
CHEMBL3038469 P24941 CDK2/Cyclin A 89.16% 91.38%
CHEMBL226 P30542 Adenosine A1 receptor 88.46% 95.93%
CHEMBL2581 P07339 Cathepsin D 88.02% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.90% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.47% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.84% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.42% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.07% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.90% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.49% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.12% 85.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.55% 93.04%

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 162928275
LOTUS LTS0082099
wikiData Q104996700