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Homocastasterone

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 5ccd08e3-7c00-43ed-b8a0-47c010fafd82
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1
InChI Key WADMTJKRYLAHQV-NKOPCKDMSA-N
Popularity 21 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O5
Molecular Weight 478.70 g/mol
Exact Mass 478.36582469 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.20
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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83509-42-6
2,3,22,23-Tetrahydroxystigmastan-6-one
2,3,22,23-Tetrahydroxy-5alpha-stigmastan-6-one
DTXSID101003492
(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Stigmastan-6-one, 2,3,22,23-tetrahydroxy-, (2alpha,3alpha,5alpha,22R,23R)-
(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-((2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthren-6-one
RefChem:146707
DTXCID601430404
28-Homo Castasterone
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Homocastasterone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9924 99.24%
Caco-2 - 0.6960 69.60%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7559 75.59%
OATP2B1 inhibitior - 0.5738 57.38%
OATP1B1 inhibitior + 0.8240 82.40%
OATP1B3 inhibitior + 0.9653 96.53%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6145 61.45%
P-glycoprotein inhibitior - 0.6181 61.81%
P-glycoprotein substrate + 0.5139 51.39%
CYP3A4 substrate + 0.6882 68.82%
CYP2C9 substrate - 0.8312 83.12%
CYP2D6 substrate - 0.7607 76.07%
CYP3A4 inhibition - 0.6894 68.94%
CYP2C9 inhibition - 0.8647 86.47%
CYP2C19 inhibition - 0.8644 86.44%
CYP2D6 inhibition - 0.9577 95.77%
CYP1A2 inhibition - 0.8475 84.75%
CYP2C8 inhibition - 0.7614 76.14%
CYP inhibitory promiscuity - 0.9242 92.42%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7431 74.31%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9392 93.92%
Skin irritation + 0.5842 58.42%
Skin corrosion - 0.9359 93.59%
Ames mutagenesis - 0.7670 76.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5426 54.26%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5408 54.08%
skin sensitisation - 0.7204 72.04%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8733 87.33%
Acute Oral Toxicity (c) III 0.5502 55.02%
Estrogen receptor binding + 0.6186 61.86%
Androgen receptor binding + 0.7429 74.29%
Thyroid receptor binding + 0.5566 55.66%
Glucocorticoid receptor binding + 0.5864 58.64%
Aromatase binding + 0.5181 51.81%
PPAR gamma - 0.5676 56.76%
Honey bee toxicity - 0.7583 75.83%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9853 98.53%

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 98.73% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.68% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.87% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.72% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.43% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.80% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 91.36% 95.93%
CHEMBL299 P17252 Protein kinase C alpha 90.60% 98.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.51% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.95% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.69% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.15% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.08% 90.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.68% 93.04%
CHEMBL1871 P10275 Androgen Receptor 83.99% 96.43%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.17% 98.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.06% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 83.05% 90.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.69% 85.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.38% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 82.26% 98.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.92% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.55% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.97% 92.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.88% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.11% 96.38%

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.
Secale cereale

Cross-Links

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PubChem 5487654
LOTUS LTS0208979
wikiData Q82998070