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[10,22-dihydroxy-9-methoxy-14,18-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-en-20-yl] acetate

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 20f00afe-28d7-4179-bb5a-c15f240b2b80
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [10,22-dihydroxy-9-methoxy-14,18-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-en-20-yl] acetate
SMILES (Canonical) CC(=O)OC1CC2(C3CCC4=CC5C(CC4(C3CCC2(C1C6=CC(=O)OC6)C)C)OC7(C(CCOC7O5)OC)O)O
SMILES (Isomeric) CC(=O)OC1CC2(C3CCC4=CC5C(CC4(C3CCC2(C1C6=CC(=O)OC6)C)C)OC7(C(CCOC7O5)OC)O)O
InChI InChI=1S/C31H42O10/c1-16(32)39-23-14-30(34)20-6-5-18-12-21-22(41-31(35)24(36-4)8-10-37-27(31)40-21)13-28(18,2)19(20)7-9-29(30,3)26(23)17-11-25(33)38-15-17/h11-12,19-24,26-27,34-35H,5-10,13-15H2,1-4H3
InChI Key NRVDOTUZYZELQD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H42O10
Molecular Weight 574.70 g/mol
Exact Mass 574.27779753 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10,22-dihydroxy-9-methoxy-14,18-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-en-20-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9719 97.19%
Caco-2 - 0.7934 79.34%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8669 86.69%
OATP2B1 inhibitior - 0.5738 57.38%
OATP1B1 inhibitior + 0.8666 86.66%
OATP1B3 inhibitior + 0.9773 97.73%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9488 94.88%
P-glycoprotein inhibitior + 0.7217 72.17%
P-glycoprotein substrate + 0.6768 67.68%
CYP3A4 substrate + 0.7427 74.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9054 90.54%
CYP3A4 inhibition - 0.8605 86.05%
CYP2C9 inhibition - 0.9134 91.34%
CYP2C19 inhibition - 0.9401 94.01%
CYP2D6 inhibition - 0.9535 95.35%
CYP1A2 inhibition - 0.9180 91.80%
CYP2C8 inhibition + 0.7893 78.93%
CYP inhibitory promiscuity - 0.9560 95.60%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4688 46.88%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9373 93.73%
Skin irritation - 0.5345 53.45%
Skin corrosion - 0.9361 93.61%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4505 45.05%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5585 55.85%
skin sensitisation - 0.9171 91.71%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6663 66.63%
Acute Oral Toxicity (c) I 0.7941 79.41%
Estrogen receptor binding + 0.7732 77.32%
Androgen receptor binding + 0.7946 79.46%
Thyroid receptor binding - 0.5386 53.86%
Glucocorticoid receptor binding + 0.7887 78.87%
Aromatase binding + 0.6509 65.09%
PPAR gamma + 0.6286 62.86%
Honey bee toxicity - 0.5845 58.45%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9660 96.60%

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 98.88% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.72% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.91% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.74% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.65% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.89% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.54% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.54% 97.25%
CHEMBL204 P00734 Thrombin 88.88% 96.01%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.40% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.97% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.59% 94.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.53% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.18% 97.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.81% 81.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.57% 91.07%
CHEMBL1871 P10275 Androgen Receptor 83.50% 96.43%
CHEMBL5255 O00206 Toll-like receptor 4 83.01% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.43% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.28% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.93% 97.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.93% 95.56%
CHEMBL259 P32245 Melanocortin receptor 4 81.31% 95.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.29% 89.00%
CHEMBL5028 O14672 ADAM10 80.30% 97.50%

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.
There are no matching plants.

Cross-Links

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PubChem 163062526
LOTUS LTS0189685
wikiData Q105184825