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(3R,5S,7R,9R,10S,12R,14S,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-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 c38a0560-21e7-477f-95d9-afeaf0b2d60b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids
IUPAC Name (3R,5S,7R,9R,10S,12R,14S,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-ene-14-carbaldehyde
SMILES (Canonical) CC1CC(C2(C(O1)OC3CC4=CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)O
SMILES (Isomeric) C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3CC4=CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O
InChI InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h3,10,14-15,18-23,25,31,33-34H,4-9,11-13H2,1-2H3/t15-,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1
InChI Key CKBPSMDNPQRZIK-RTJFRKJPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38O9
Molecular Weight 530.60 g/mol
Exact Mass 530.25158279 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 1.92
H-Bond Acceptor 9
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 (3R,5S,7R,9R,10S,12R,14S,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-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 + 0.9678 96.78%
Caco-2 - 0.8174 81.74%
Blood Brain Barrier - 0.7161 71.61%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.9064 90.64%
OATP2B1 inhibitior - 0.7198 71.98%
OATP1B1 inhibitior + 0.8668 86.68%
OATP1B3 inhibitior + 0.9708 97.08%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7409 74.09%
P-glycoprotein inhibitior + 0.6283 62.83%
P-glycoprotein substrate + 0.7422 74.22%
CYP3A4 substrate + 0.7243 72.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8960 89.60%
CYP3A4 inhibition - 0.8501 85.01%
CYP2C9 inhibition - 0.9177 91.77%
CYP2C19 inhibition - 0.9468 94.68%
CYP2D6 inhibition - 0.9410 94.10%
CYP1A2 inhibition - 0.9195 91.95%
CYP2C8 inhibition + 0.5939 59.39%
CYP inhibitory promiscuity - 0.9759 97.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4485 44.85%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9453 94.53%
Skin irritation + 0.5825 58.25%
Skin corrosion - 0.9187 91.87%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6509 65.09%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5051 50.51%
skin sensitisation - 0.9063 90.63%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6235 62.35%
Acute Oral Toxicity (c) I 0.7774 77.74%
Estrogen receptor binding + 0.8075 80.75%
Androgen receptor binding + 0.7889 78.89%
Thyroid receptor binding - 0.5179 51.79%
Glucocorticoid receptor binding + 0.7126 71.26%
Aromatase binding + 0.7015 70.15%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.6679 66.79%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9857 98.57%

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 97.55% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.64% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.34% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.74% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.29% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.07% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 92.49% 95.93%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.93% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.12% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.04% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.98% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 87.67% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.07% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.79% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.77% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.70% 89.00%
CHEMBL2581 P07339 Cathepsin D 84.73% 98.95%
CHEMBL1871 P10275 Androgen Receptor 84.23% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.67% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.46% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.98% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.80% 96.61%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.31% 93.04%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.94% 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.
Asclepias vestita

Cross-Links

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PubChem 162860831
LOTUS LTS0047393
wikiData Q104962112