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Sarcoaldesterol A

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 4d4aa9f4-7191-4dfb-a0a1-fe4d41b495e5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives
IUPAC Name (3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H52O4/c1-16(2)18(4)27(5)14-23(27)17(3)21-8-9-22-20-12-25(33)30(34)13-19(31)10-11-29(30,7)26(20)24(32)15-28(21,22)6/h16-26,31-34H,8-15H2,1-7H3/t17-,18+,19-,20-,21+,22-,23+,24+,25+,26+,27+,28+,29+,30-/m0/s1
InChI Key WIHVWOTVUSDCRF-LYBIKMEUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O4
Molecular Weight 476.70 g/mol
Exact Mass 476.38656014 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.02
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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(3beta,5alpha,6beta,11alpha)-Gorgostane-3,5,6,11-tetrol
(3S,5R,6R,10R,11R,13R,17R)-10,13-dimethyl-17-((1S)-1-((2R)-2-methyl-2-((2R)-3-methylbutan-2-yl)cyclopropyl)ethyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthrene-3,5,6,11-tetrol
(3S,5R,6R,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol
RefChem:181333
(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol
SCHEMBL30555812
CHEBI:144393
C19656

2D Structure

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2D Structure of Sarcoaldesterol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9621 96.21%
Caco-2 - 0.6783 67.83%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5383 53.83%
OATP2B1 inhibitior - 0.5806 58.06%
OATP1B1 inhibitior + 0.8662 86.62%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior - 0.5965 59.65%
P-glycoprotein inhibitior - 0.6277 62.77%
P-glycoprotein substrate + 0.5771 57.71%
CYP3A4 substrate + 0.7019 70.19%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.7294 72.94%
CYP3A4 inhibition - 0.8444 84.44%
CYP2C9 inhibition - 0.7803 78.03%
CYP2C19 inhibition - 0.7767 77.67%
CYP2D6 inhibition - 0.9576 95.76%
CYP1A2 inhibition - 0.6642 66.42%
CYP2C8 inhibition + 0.4732 47.32%
CYP inhibitory promiscuity - 0.9551 95.51%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6590 65.90%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9111 91.11%
Skin irritation + 0.5379 53.79%
Skin corrosion - 0.9049 90.49%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6928 69.28%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5122 51.22%
skin sensitisation - 0.7548 75.48%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7502 75.02%
Acute Oral Toxicity (c) III 0.4023 40.23%
Estrogen receptor binding + 0.7022 70.22%
Androgen receptor binding + 0.7634 76.34%
Thyroid receptor binding + 0.5475 54.75%
Glucocorticoid receptor binding + 0.6720 67.20%
Aromatase binding + 0.6209 62.09%
PPAR gamma + 0.5173 51.73%
Honey bee toxicity - 0.6481 64.81%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9533 95.33%

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 97.54% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.06% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.93% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.38% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 94.36% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.28% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.15% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.95% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.90% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.43% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 89.25% 98.03%
CHEMBL226 P30542 Adenosine A1 receptor 89.14% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.91% 96.61%
CHEMBL4302 P08183 P-glycoprotein 1 88.82% 92.98%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.70% 89.05%
CHEMBL238 Q01959 Dopamine transporter 85.62% 95.88%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.55% 92.94%
CHEMBL268 P43235 Cathepsin K 85.31% 96.85%
CHEMBL1871 P10275 Androgen Receptor 85.15% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.28% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.18% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.14% 92.86%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.00% 99.18%
CHEMBL259 P32245 Melanocortin receptor 4 82.53% 95.38%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.52% 95.71%
CHEMBL2996 Q05655 Protein kinase C delta 82.52% 97.79%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.18% 99.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.87% 95.00%

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 10790775
LOTUS LTS0038371
wikiData Q105306245