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[(5R,6R,8S,9S,10R,11R,13R,14S,17R)-5,11-dihydroxy-10,13-dimethyl-17-[(1R)-1-[(1S,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate

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 d211ddae-11cb-4a76-805d-d56c6c33bd01
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives
IUPAC Name [(5R,6R,8S,9S,10R,11R,13R,14S,17R)-5,11-dihydroxy-10,13-dimethyl-17-[(1R)-1-[(1S,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H48O5/c1-16(2)17(3)20-13-21(20)18(4)23-10-11-24-22-14-27(36-19(5)32)31(35)12-8-9-26(34)30(31,7)28(22)25(33)15-29(23,24)6/h8-9,16-18,20-25,27-28,33,35H,10-15H2,1-7H3/t17-,18-,20-,21+,22+,23-,24+,25-,27-,28-,29-,30-,31+/m1/s1
InChI Key PDTMSYZMHRSEAH-BUBAHUGGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O5
Molecular Weight 500.70 g/mol
Exact Mass 500.35017463 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.18
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(5R,6R,8S,9S,10R,11R,13R,14S,17R)-5,11-dihydroxy-10,13-dimethyl-17-[(1R)-1-[(1S,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9865 98.65%
Caco-2 - 0.7274 72.74%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8265 82.65%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8734 87.34%
OATP1B3 inhibitior + 0.7960 79.60%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8321 83.21%
BSEP inhibitior + 0.8031 80.31%
P-glycoprotein inhibitior + 0.6070 60.70%
P-glycoprotein substrate + 0.5503 55.03%
CYP3A4 substrate + 0.7419 74.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9170 91.70%
CYP3A4 inhibition - 0.6870 68.70%
CYP2C9 inhibition - 0.7882 78.82%
CYP2C19 inhibition - 0.7457 74.57%
CYP2D6 inhibition - 0.9685 96.85%
CYP1A2 inhibition - 0.6690 66.90%
CYP2C8 inhibition + 0.4621 46.21%
CYP inhibitory promiscuity - 0.9577 95.77%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6342 63.42%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9551 95.51%
Skin irritation + 0.6096 60.96%
Skin corrosion - 0.9323 93.23%
Ames mutagenesis - 0.7614 76.14%
Human Ether-a-go-go-Related Gene inhibition + 0.6574 65.74%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5839 58.39%
skin sensitisation - 0.8068 80.68%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.5892 58.92%
Acute Oral Toxicity (c) I 0.5895 58.95%
Estrogen receptor binding + 0.7808 78.08%
Androgen receptor binding + 0.7480 74.80%
Thyroid receptor binding - 0.4935 49.35%
Glucocorticoid receptor binding + 0.7077 70.77%
Aromatase binding + 0.6954 69.54%
PPAR gamma + 0.6308 63.08%
Honey bee toxicity - 0.7043 70.43%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9951 99.51%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.80% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.63% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.02% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.47% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.54% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.49% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.14% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.77% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.29% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.27% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.03% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 86.64% 91.19%
CHEMBL4208 P20618 Proteasome component C5 86.13% 90.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.09% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 85.52% 90.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.19% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.67% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.51% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.82% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.73% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.03% 96.77%
CHEMBL1871 P10275 Androgen Receptor 82.52% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.91% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.76% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.84% 89.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.80% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.20% 92.62%

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 101006096
LOTUS LTS0256391
wikiData Q105206768