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(1R,2S,5R,6R,9S,10S,12R,13R,15S)-5-methyl-6-[(2R)-6-methyl-5-methylideneheptan-2-yl]-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-13,15-diol

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 13755a71-940c-4341-a794-c17d39e9f0d6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (1R,2S,5R,6R,9S,10S,12R,13R,15S)-5-methyl-6-[(2R)-6-methyl-5-methylideneheptan-2-yl]-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-13,15-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H46O3/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-14-25-28(30)15-20(29)10-13-27(28,16-31-25)24(21)11-12-26(22,23)5/h17,19-25,29-30H,3,6-16H2,1-2,4-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27+,28+/m1/s1
InChI Key DNWGDOYQDCNQQI-GUNASTJBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O3
Molecular Weight 430.70 g/mol
Exact Mass 430.34469533 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.74
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,5R,6R,9S,10S,12R,13R,15S)-5-methyl-6-[(2R)-6-methyl-5-methylideneheptan-2-yl]-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-13,15-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9844 98.44%
Caco-2 - 0.6170 61.70%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.5230 52.30%
OATP2B1 inhibitior - 0.5755 57.55%
OATP1B1 inhibitior + 0.8361 83.61%
OATP1B3 inhibitior + 0.9654 96.54%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7217 72.17%
BSEP inhibitior + 0.7991 79.91%
P-glycoprotein inhibitior - 0.6298 62.98%
P-glycoprotein substrate + 0.5608 56.08%
CYP3A4 substrate + 0.7251 72.51%
CYP2C9 substrate - 0.7825 78.25%
CYP2D6 substrate - 0.7506 75.06%
CYP3A4 inhibition - 0.8524 85.24%
CYP2C9 inhibition - 0.6941 69.41%
CYP2C19 inhibition - 0.7446 74.46%
CYP2D6 inhibition - 0.9266 92.66%
CYP1A2 inhibition - 0.8332 83.32%
CYP2C8 inhibition + 0.4858 48.58%
CYP inhibitory promiscuity - 0.7001 70.01%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6152 61.52%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9412 94.12%
Skin irritation - 0.5839 58.39%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7794 77.94%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.6190 61.90%
skin sensitisation - 0.8081 80.81%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7637 76.37%
Acute Oral Toxicity (c) III 0.4706 47.06%
Estrogen receptor binding + 0.7130 71.30%
Androgen receptor binding + 0.7507 75.07%
Thyroid receptor binding + 0.6284 62.84%
Glucocorticoid receptor binding + 0.7873 78.73%
Aromatase binding + 0.6367 63.67%
PPAR gamma + 0.5860 58.60%
Honey bee toxicity - 0.6302 63.02%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9825 98.25%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.85% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.48% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.35% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.94% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 95.79% 89.05%
CHEMBL204 P00734 Thrombin 95.39% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.93% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.33% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.28% 82.69%
CHEMBL240 Q12809 HERG 91.98% 89.76%
CHEMBL3837 P07711 Cathepsin L 91.17% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 91.15% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.71% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.35% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.85% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.80% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 88.31% 90.17%
CHEMBL1871 P10275 Androgen Receptor 88.15% 96.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.72% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.09% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.21% 96.47%
CHEMBL2581 P07339 Cathepsin D 84.04% 98.95%
CHEMBL242 Q92731 Estrogen receptor beta 83.83% 98.35%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 83.72% 87.16%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.63% 95.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.81% 92.88%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.77% 98.75%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 82.66% 99.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.87% 98.33%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 80.65% 92.38%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.49% 93.04%
CHEMBL2996 Q05655 Protein kinase C delta 80.41% 97.79%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.14% 97.28%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.08% 98.46%

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 23642820
LOTUS LTS0016285
wikiData Q104985790