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[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-2,3-diacetyloxy-10,13-dimethyl-17-[(2R,5S)-5,6,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-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 4ed69b28-1b11-4949-bc8a-31a113cf6fe9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-2,3-diacetyloxy-10,13-dimethyl-17-[(2R,5S)-5,6,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H58O6/c1-20(11-12-21(2)33(6,7)8)26-13-14-27-25-17-30(39-22(3)36)29-18-31(40-23(4)37)32(41-24(5)38)19-35(29,10)28(25)15-16-34(26,27)9/h20-21,25-32H,11-19H2,1-10H3/t20-,21+,25+,26-,27+,28+,29-,30+,31+,32+,34-,35-/m1/s1
InChI Key IWOBLNRTNREMMA-WUPMFFFUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O6
Molecular Weight 574.80 g/mol
Exact Mass 574.42333957 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 9.40
Atomic LogP (AlogP) 7.76
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-2,3-diacetyloxy-10,13-dimethyl-17-[(2R,5S)-5,6,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-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 + 0.9902 99.02%
Caco-2 - 0.7674 76.74%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8157 81.57%
OATP2B1 inhibitior - 0.7157 71.57%
OATP1B1 inhibitior + 0.8773 87.73%
OATP1B3 inhibitior + 0.9409 94.09%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9435 94.35%
P-glycoprotein inhibitior + 0.7949 79.49%
P-glycoprotein substrate - 0.6144 61.44%
CYP3A4 substrate + 0.7520 75.20%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8507 85.07%
CYP3A4 inhibition - 0.8180 81.80%
CYP2C9 inhibition - 0.8606 86.06%
CYP2C19 inhibition - 0.8756 87.56%
CYP2D6 inhibition - 0.9672 96.72%
CYP1A2 inhibition - 0.9600 96.00%
CYP2C8 inhibition - 0.6687 66.87%
CYP inhibitory promiscuity - 0.9241 92.41%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6726 67.26%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9106 91.06%
Skin irritation - 0.5824 58.24%
Skin corrosion - 0.9514 95.14%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4658 46.58%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.7710 77.10%
skin sensitisation - 0.7858 78.58%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7585 75.85%
Acute Oral Toxicity (c) III 0.6694 66.94%
Estrogen receptor binding + 0.7722 77.22%
Androgen receptor binding + 0.6502 65.02%
Thyroid receptor binding - 0.5090 50.90%
Glucocorticoid receptor binding + 0.7134 71.34%
Aromatase binding + 0.7031 70.31%
PPAR gamma + 0.6789 67.89%
Honey bee toxicity - 0.6162 61.62%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9946 99.46%

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 99.49% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.00% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.92% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.95% 95.89%
CHEMBL2581 P07339 Cathepsin D 91.62% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.39% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.80% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 87.75% 98.10%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.53% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 86.30% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.11% 96.77%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.86% 92.88%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.07% 89.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.98% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.89% 100.00%
CHEMBL3837 P07711 Cathepsin L 84.76% 96.61%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.60% 93.04%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.53% 96.38%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 83.97% 99.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.88% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.83% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 82.58% 97.79%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.80% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.40% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.21% 96.47%
CHEMBL4581 P52732 Kinesin-like protein 1 81.11% 93.18%
CHEMBL221 P23219 Cyclooxygenase-1 80.97% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.87% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.45% 89.05%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.20% 98.75%

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 163188921
LOTUS LTS0253094
wikiData Q105121768