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Sinugrandisterol C

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 3d7a064a-4dfb-4305-a401-b739062de6f4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (1S,2S,3S,5S,7S,9R,10R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-3,5,10-triol
SMILES (Canonical) CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2C(C4C5(C3(C(CC(C5)O)O)C)O4)O)C
SMILES (Isomeric) C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@@H]4[C@]5([C@@]3([C@H](C[C@@H](C5)O)O)C)O4)O)C
InChI InChI=1S/C28H46O4/c1-15(2)16(3)7-8-17(4)19-9-10-20-23-21(11-12-26(19,20)5)27(6)22(30)13-18(29)14-28(27)25(32-28)24(23)31/h15,17-25,29-31H,3,7-14H2,1-2,4-6H3/t17-,18+,19-,20+,21+,22+,23+,24-,25-,26-,27+,28-/m1/s1
InChI Key YOFBMTWCZVDGEM-CAXZPVATSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H46O4
Molecular Weight 446.70 g/mol
Exact Mass 446.33960994 g/mol
Topological Polar Surface Area (TPSA) 73.20 Ų
XlogP 6.10
Atomic LogP (AlogP) 4.71
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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(1S,2S,3S,5S,7S,9R,10R,11S,12S,15R,16R)-2,16-Dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-3,5,10-triol

2D Structure

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2D Structure of Sinugrandisterol C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9604 96.04%
Caco-2 - 0.6667 66.67%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.4993 49.93%
OATP2B1 inhibitior - 0.5760 57.60%
OATP1B1 inhibitior + 0.8790 87.90%
OATP1B3 inhibitior + 0.9652 96.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.5903 59.03%
P-glycoprotein inhibitior - 0.6175 61.75%
P-glycoprotein substrate - 0.5407 54.07%
CYP3A4 substrate + 0.7277 72.77%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.7134 71.34%
CYP3A4 inhibition - 0.7811 78.11%
CYP2C9 inhibition - 0.7155 71.55%
CYP2C19 inhibition - 0.7276 72.76%
CYP2D6 inhibition - 0.9282 92.82%
CYP1A2 inhibition - 0.7384 73.84%
CYP2C8 inhibition - 0.5705 57.05%
CYP inhibitory promiscuity - 0.7658 76.58%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6562 65.62%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9487 94.87%
Skin irritation - 0.5244 52.44%
Skin corrosion - 0.9209 92.09%
Ames mutagenesis + 0.5380 53.80%
Human Ether-a-go-go-Related Gene inhibition + 0.7183 71.83%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.7040 70.40%
skin sensitisation - 0.7370 73.70%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7324 73.24%
Acute Oral Toxicity (c) I 0.5080 50.80%
Estrogen receptor binding + 0.6614 66.14%
Androgen receptor binding + 0.7408 74.08%
Thyroid receptor binding + 0.6498 64.98%
Glucocorticoid receptor binding + 0.6719 67.19%
Aromatase binding + 0.6437 64.37%
PPAR gamma + 0.5949 59.49%
Honey bee toxicity - 0.6294 62.94%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9829 98.29%

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 98.53% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.09% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.25% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.75% 97.09%
CHEMBL3837 P07711 Cathepsin L 94.07% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 93.18% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.10% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 92.86% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.68% 89.05%
CHEMBL221 P23219 Cyclooxygenase-1 91.95% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.93% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.10% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.02% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.86% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.24% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 89.14% 98.10%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.98% 85.31%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.41% 98.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.18% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 86.60% 98.03%
CHEMBL1871 P10275 Androgen Receptor 85.13% 96.43%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.66% 95.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.44% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.42% 97.14%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.67% 95.34%
CHEMBL206 P03372 Estrogen receptor alpha 81.66% 97.64%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.63% 82.69%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.37% 91.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.33% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.23% 100.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.15% 92.50%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.02% 87.16%

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.
Gynochthodes umbellata

Cross-Links

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PubChem 16656588
NPASS NPC69031
LOTUS LTS0108884
wikiData Q105351271