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1,3,5-trihydroxy-10,13-dimethyl-17-(6-methyl-5-methylidenehept-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

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 5f7c157c-7f69-4952-ac89-a3444afde6e1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 1,3,5-trihydroxy-10,13-dimethyl-17-(6-methyl-5-methylidenehept-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h7-8,16,18-24,29-30,32H,3,9-15H2,1-2,4-6H3
InChI Key GGUKDEVDQIQJKX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O4
Molecular Weight 444.60 g/mol
Exact Mass 444.32395988 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.68
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,3,5-trihydroxy-10,13-dimethyl-17-(6-methyl-5-methylidenehept-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 - 0.6698 66.98%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6604 66.04%
OATP2B1 inhibitior - 0.7203 72.03%
OATP1B1 inhibitior + 0.8559 85.59%
OATP1B3 inhibitior - 0.3414 34.14%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5571 55.71%
BSEP inhibitior + 0.6091 60.91%
P-glycoprotein inhibitior - 0.6190 61.90%
P-glycoprotein substrate + 0.5191 51.91%
CYP3A4 substrate + 0.7345 73.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8495 84.95%
CYP3A4 inhibition - 0.8172 81.72%
CYP2C9 inhibition - 0.7919 79.19%
CYP2C19 inhibition - 0.7865 78.65%
CYP2D6 inhibition - 0.9479 94.79%
CYP1A2 inhibition - 0.8433 84.33%
CYP2C8 inhibition - 0.5661 56.61%
CYP inhibitory promiscuity - 0.8886 88.86%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6267 62.67%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9657 96.57%
Skin irritation + 0.6409 64.09%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6867 68.67%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.5218 52.18%
skin sensitisation - 0.6923 69.23%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.5233 52.33%
Acute Oral Toxicity (c) I 0.7572 75.72%
Estrogen receptor binding + 0.8761 87.61%
Androgen receptor binding + 0.7801 78.01%
Thyroid receptor binding + 0.6640 66.40%
Glucocorticoid receptor binding + 0.7338 73.38%
Aromatase binding + 0.6574 65.74%
PPAR gamma + 0.5260 52.60%
Honey bee toxicity - 0.6335 63.35%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9938 99.38%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.23% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.07% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.68% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.81% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.04% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.61% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.58% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 89.53% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.75% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.35% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.89% 90.71%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.68% 85.31%
CHEMBL2581 P07339 Cathepsin D 87.39% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.38% 93.04%
CHEMBL204 P00734 Thrombin 86.24% 96.01%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.08% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 85.61% 97.05%
CHEMBL299 P17252 Protein kinase C alpha 83.89% 98.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.37% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.75% 95.89%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.45% 95.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.21% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.59% 89.34%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.40% 92.62%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.25% 92.86%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73238310
LOTUS LTS0270322
wikiData Q105008326