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[6-acetyloxy-17-[6-(2-hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-4,8,10,14-tetramethyl-3,7-dioxo-2,4,5,6,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-16-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 aed37aa8-2152-4ea4-9085-b5a7554a0c2a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name [6-acetyloxy-17-[6-(2-hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-4,8,10,14-tetramethyl-3,7-dioxo-2,4,5,6,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H46O9/c1-16-21(36)13-14-31(6)23-11-10-20-25(19-9-12-24(30(4,5)39)42-29(19)38)22(40-17(2)34)15-32(20,7)33(23,8)28(37)27(26(16)31)41-18(3)35/h16,20,22-24,26-27,39H,9-15H2,1-8H3
InChI Key WTHKHCCTZZPZPB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H46O9
Molecular Weight 586.70 g/mol
Exact Mass 586.31418304 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.27
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-acetyloxy-17-[6-(2-hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-4,8,10,14-tetramethyl-3,7-dioxo-2,4,5,6,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-16-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 + 0.9811 98.11%
Caco-2 - 0.7745 77.45%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8572 85.72%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8542 85.42%
OATP1B3 inhibitior - 0.3895 38.95%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.9186 91.86%
P-glycoprotein inhibitior + 0.8027 80.27%
P-glycoprotein substrate + 0.5440 54.40%
CYP3A4 substrate + 0.7140 71.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9169 91.69%
CYP3A4 inhibition - 0.7242 72.42%
CYP2C9 inhibition - 0.8313 83.13%
CYP2C19 inhibition - 0.8323 83.23%
CYP2D6 inhibition - 0.9421 94.21%
CYP1A2 inhibition - 0.7635 76.35%
CYP2C8 inhibition + 0.6439 64.39%
CYP inhibitory promiscuity - 0.8761 87.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6686 66.86%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9024 90.24%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5146 51.46%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.7887 78.87%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7919 79.19%
Acute Oral Toxicity (c) III 0.4031 40.31%
Estrogen receptor binding + 0.7741 77.41%
Androgen receptor binding + 0.7189 71.89%
Thyroid receptor binding + 0.5474 54.74%
Glucocorticoid receptor binding + 0.8293 82.93%
Aromatase binding + 0.7847 78.47%
PPAR gamma + 0.6897 68.97%
Honey bee toxicity - 0.7335 73.35%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.21% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.67% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.19% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.18% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.19% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 92.06% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.53% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.29% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.87% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.52% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.89% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.80% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.64% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.40% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.36% 95.56%
CHEMBL259 P32245 Melanocortin receptor 4 86.68% 95.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.78% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.14% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.88% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.53% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.13% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.04% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.77% 91.19%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.70% 83.00%
CHEMBL5028 O14672 ADAM10 82.68% 97.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.52% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.01% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.56% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.40% 93.56%

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 162815623
LOTUS LTS0154246
wikiData Q104200617