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[(3R,5S,8S,9R,10S,13R,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-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 87b5fc0f-df1d-4ab4-b15e-8a089d09d803
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name [(3R,5S,8S,9R,10S,13R,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)27-13-14-28-26-11-9-22-17-23(31-21(5)30)10-12-24(22)25(26)15-16-29(27,28)6/h7-8,18-20,22-28H,9-17H2,1-6H3/b8-7+/t19-,20-,22-,23+,24-,25+,26-,27+,28+,29+/m0/s1
InChI Key LZJSLOADHAIAHA-UMCZPXGTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O2
Molecular Weight 428.70 g/mol
Exact Mass 428.365430770 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.00
Atomic LogP (AlogP) 7.67
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,5S,8S,9R,10S,13R,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-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 + 1.0000 100.00%
Caco-2 - 0.5981 59.81%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5760 57.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8819 88.19%
OATP1B3 inhibitior + 0.9387 93.87%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6572 65.72%
P-glycoprotein inhibitior + 0.5732 57.32%
P-glycoprotein substrate - 0.7632 76.32%
CYP3A4 substrate + 0.7427 74.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.8770 87.70%
CYP2C9 inhibition - 0.9247 92.47%
CYP2C19 inhibition + 0.7413 74.13%
CYP2D6 inhibition - 0.9644 96.44%
CYP1A2 inhibition - 0.9075 90.75%
CYP2C8 inhibition - 0.6975 69.75%
CYP inhibitory promiscuity - 0.8921 89.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5205 52.05%
Eye corrosion - 0.9761 97.61%
Eye irritation - 0.9518 95.18%
Skin irritation + 0.6140 61.40%
Skin corrosion - 0.9814 98.14%
Ames mutagenesis - 0.6681 66.81%
Human Ether-a-go-go-Related Gene inhibition + 0.6807 68.07%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6162 61.62%
skin sensitisation + 0.6797 67.97%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.5614 56.14%
Acute Oral Toxicity (c) III 0.8000 80.00%
Estrogen receptor binding + 0.8408 84.08%
Androgen receptor binding + 0.6891 68.91%
Thyroid receptor binding - 0.5140 51.40%
Glucocorticoid receptor binding + 0.6356 63.56%
Aromatase binding + 0.5289 52.89%
PPAR gamma + 0.5816 58.16%
Honey bee toxicity + 0.5435 54.35%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5845 58.45%
Fish aquatic toxicity + 0.9950 99.50%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.13% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.74% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.36% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.58% 82.69%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 93.72% 95.71%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.37% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.23% 91.11%
CHEMBL284 P27487 Dipeptidyl peptidase IV 90.69% 95.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.65% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.56% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.15% 95.58%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.86% 96.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.62% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 86.50% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.50% 96.47%
CHEMBL5028 O14672 ADAM10 85.94% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.52% 97.14%
CHEMBL236 P41143 Delta opioid receptor 83.43% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.38% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.18% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.74% 95.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.39% 92.86%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.35% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.61% 91.07%
CHEMBL237 P41145 Kappa opioid receptor 81.32% 98.10%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.24% 97.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.05% 94.23%
CHEMBL2581 P07339 Cathepsin D 80.94% 98.95%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 80.63% 97.53%

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 162933898
LOTUS LTS0065020
wikiData Q105159920