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(1R,7R,9S,11R,13S,14S,16R,18S,19S,22S,23S)-13,14-dihydroxy-11,22-dimethyl-23-(5-oxo-2H-furan-3-yl)-8,10,15,26-tetraoxaheptacyclo[21.2.1.01,22.02,19.05,18.07,16.09,14]hexacos-4-ene-18-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 b90b5d29-d69e-4177-b81b-041369ea65f7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids
IUPAC Name (1R,7R,9S,11R,13S,14S,16R,18S,19S,22S,23S)-13,14-dihydroxy-11,22-dimethyl-23-(5-oxo-2H-furan-3-yl)-8,10,15,26-tetraoxaheptacyclo[21.2.1.01,22.02,19.05,18.07,16.09,14]hexacos-4-ene-18-carbaldehyde
SMILES (Canonical) CC1CC(C2(C(O1)OC3CC4=CCC5C(C4(CC3O2)C=O)CCC6(C57CCC6(O7)C8=CC(=O)OC8)C)O)O
SMILES (Isomeric) C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3CC4=CCC5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]57CC[C@]6(O7)C8=CC(=O)OC8)C)O)O
InChI InChI=1S/C29H36O9/c1-15-9-22(31)29(33)24(35-15)36-20-10-16-3-4-19-18(26(16,14-30)12-21(20)37-29)5-6-25(2)27(7-8-28(19,25)38-27)17-11-23(32)34-13-17/h3,11,14-15,18-22,24,31,33H,4-10,12-13H2,1-2H3/t15-,18+,19?,20-,21-,22+,24+,25-,26-,27+,28-,29+/m1/s1
InChI Key QRYJIIJROYRTHF-RIQBHAJMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36O9
Molecular Weight 528.60 g/mol
Exact Mass 528.23593272 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 2.08
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,7R,9S,11R,13S,14S,16R,18S,19S,22S,23S)-13,14-dihydroxy-11,22-dimethyl-23-(5-oxo-2H-furan-3-yl)-8,10,15,26-tetraoxaheptacyclo[21.2.1.01,22.02,19.05,18.07,16.09,14]hexacos-4-ene-18-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9629 96.29%
Caco-2 - 0.7900 79.00%
Blood Brain Barrier - 0.7161 71.61%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 0.7210 72.10%
OATP1B1 inhibitior + 0.8327 83.27%
OATP1B3 inhibitior + 0.9636 96.36%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7888 78.88%
P-glycoprotein inhibitior + 0.6767 67.67%
P-glycoprotein substrate + 0.7338 73.38%
CYP3A4 substrate + 0.7321 73.21%
CYP2C9 substrate - 0.8099 80.99%
CYP2D6 substrate - 0.8854 88.54%
CYP3A4 inhibition - 0.8279 82.79%
CYP2C9 inhibition - 0.8852 88.52%
CYP2C19 inhibition - 0.9135 91.35%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition - 0.8882 88.82%
CYP2C8 inhibition + 0.6572 65.72%
CYP inhibitory promiscuity - 0.9775 97.75%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4883 48.83%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9484 94.84%
Skin irritation + 0.5101 51.01%
Skin corrosion - 0.9142 91.42%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4421 44.21%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8897 88.97%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.7046 70.46%
Acute Oral Toxicity (c) I 0.6035 60.35%
Estrogen receptor binding + 0.7547 75.47%
Androgen receptor binding + 0.7939 79.39%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7450 74.50%
Aromatase binding + 0.7125 71.25%
PPAR gamma + 0.5309 53.09%
Honey bee toxicity - 0.6970 69.70%
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
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.02% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.90% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.90% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.85% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.68% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 93.39% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.38% 91.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.80% 94.80%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.77% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.72% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.58% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.60% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.72% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.57% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.95% 97.14%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.93% 86.00%
CHEMBL1871 P10275 Androgen Receptor 83.21% 96.43%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.98% 95.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.00% 96.61%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.72% 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.
Gomphocarpus sinaicus

Cross-Links

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PubChem 163022721
LOTUS LTS0262880
wikiData Q105226740