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2,5,6,11-tetrahydroxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-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 1ba3d2a1-bef0-4770-9730-23ee48fb8131
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name 2,5,6,11-tetrahydroxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44O5/c1-15(2)16(3)7-8-17(4)19-9-10-20-18-13-23(31)28(33)12-11-21(29)25(32)27(28,6)24(18)22(30)14-26(19,20)5/h11-12,15,17-24,29-31,33H,3,7-10,13-14H2,1-2,4-6H3
InChI Key XLUAFUWMFZEETH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O5
Molecular Weight 460.60 g/mol
Exact Mass 460.31887450 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.65
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,5,6,11-tetrahydroxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 - 0.7292 72.92%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7340 73.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8633 86.33%
OATP1B3 inhibitior + 0.8419 84.19%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7317 73.17%
P-glycoprotein inhibitior - 0.6022 60.22%
P-glycoprotein substrate + 0.6070 60.70%
CYP3A4 substrate + 0.7152 71.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8246 82.46%
CYP3A4 inhibition - 0.8084 80.84%
CYP2C9 inhibition - 0.8269 82.69%
CYP2C19 inhibition - 0.7264 72.64%
CYP2D6 inhibition - 0.9556 95.56%
CYP1A2 inhibition - 0.8775 87.75%
CYP2C8 inhibition - 0.6690 66.90%
CYP inhibitory promiscuity - 0.9160 91.60%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6700 67.00%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9566 95.66%
Skin irritation + 0.6458 64.58%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.6937 69.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6981 69.81%
Micronuclear - 0.9400 94.00%
Hepatotoxicity + 0.5026 50.26%
skin sensitisation - 0.7090 70.90%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.4547 45.47%
Acute Oral Toxicity (c) I 0.6910 69.10%
Estrogen receptor binding + 0.7822 78.22%
Androgen receptor binding + 0.7571 75.71%
Thyroid receptor binding + 0.6548 65.48%
Glucocorticoid receptor binding + 0.7215 72.15%
Aromatase binding + 0.6809 68.09%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7437 74.37%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9959 99.59%

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 98.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.41% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.12% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.13% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.22% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.07% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.60% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.53% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 91.88% 83.82%
CHEMBL240 Q12809 HERG 90.69% 89.76%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.30% 85.14%
CHEMBL1871 P10275 Androgen Receptor 87.36% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.27% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.61% 96.77%
CHEMBL230 P35354 Cyclooxygenase-2 85.80% 89.63%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.75% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.03% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.64% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.46% 91.24%
CHEMBL2996 Q05655 Protein kinase C delta 82.20% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.33% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 81.26% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.67% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.58% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.45% 99.23%

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 73078396
LOTUS LTS0180389
wikiData Q105330396