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10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 fd986193-ffcb-4148-a3aa-c13467127530
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids
IUPAC Name 10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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/C35H48O14/c1-16-9-25(48-30-29(41)28(40)27(39)24(13-36)46-30)35(43)31(45-16)47-22-11-18-3-4-21-20(33(18,15-37)12-23(22)49-35)5-7-32(2)19(6-8-34(21,32)42)17-10-26(38)44-14-17/h3,10,15-16,19-25,27-31,36,39-43H,4-9,11-14H2,1-2H3
InChI Key ZNURLGCTNWVTID-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H48O14
Molecular Weight 692.70 g/mol
Exact Mass 692.30440620 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -0.25
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 5

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-19-(5-oxo-2H-furan-3-yl)-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 + 0.8450 84.50%
Caco-2 - 0.8859 88.59%
Blood Brain Barrier - 0.6312 63.12%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8819 88.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8468 84.68%
OATP1B3 inhibitior + 0.9436 94.36%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7811 78.11%
P-glycoprotein inhibitior + 0.7127 71.27%
P-glycoprotein substrate + 0.7071 70.71%
CYP3A4 substrate + 0.7378 73.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8920 89.20%
CYP3A4 inhibition - 0.8525 85.25%
CYP2C9 inhibition - 0.9115 91.15%
CYP2C19 inhibition - 0.9355 93.55%
CYP2D6 inhibition - 0.9336 93.36%
CYP1A2 inhibition - 0.9119 91.19%
CYP2C8 inhibition + 0.6963 69.63%
CYP inhibitory promiscuity - 0.9391 93.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5218 52.18%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9272 92.72%
Skin irritation - 0.5300 53.00%
Skin corrosion - 0.9359 93.59%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7344 73.44%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9270 92.70%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6127 61.27%
Acute Oral Toxicity (c) I 0.7614 76.14%
Estrogen receptor binding + 0.7897 78.97%
Androgen receptor binding + 0.7861 78.61%
Thyroid receptor binding - 0.6005 60.05%
Glucocorticoid receptor binding + 0.6137 61.37%
Aromatase binding + 0.6463 64.63%
PPAR gamma + 0.6316 63.16%
Honey bee toxicity - 0.6173 61.73%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9683 96.83%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.19% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.33% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.10% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 95.93% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.44% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.45% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.23% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.77% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.49% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.23% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.41% 96.61%
CHEMBL2581 P07339 Cathepsin D 89.02% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.48% 94.80%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.88% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.73% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 86.35% 94.75%
CHEMBL5255 O00206 Toll-like receptor 4 86.35% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.76% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.07% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.69% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.31% 97.33%
CHEMBL1871 P10275 Androgen Receptor 82.94% 96.43%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.90% 91.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.31% 96.21%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.88% 92.86%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.02% 93.04%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.23% 92.88%

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 85286518
LOTUS LTS0155284
wikiData Q105380240