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[1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-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 8ee5c22a-f12b-4d2f-8b1c-7be1aaf8657d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name [1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
SMILES (Canonical) CC(C)CCCC(C)C1CCC2C1(CC(C3C2CC=C4C3(C(CC(C4)O)O)C)OC(=O)C)C
SMILES (Isomeric) CC(C)CCCC(C)C1CCC2C1(CC(C3C2CC=C4C3(C(CC(C4)O)O)C)OC(=O)C)C
InChI InChI=1S/C29H48O4/c1-17(2)8-7-9-18(3)23-12-13-24-22-11-10-20-14-21(31)15-26(32)29(20,6)27(22)25(33-19(4)30)16-28(23,24)5/h10,17-18,21-27,31-32H,7-9,11-16H2,1-6H3
InChI Key SJACDCCLTPXNQA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O4
Molecular Weight 460.70 g/mol
Exact Mass 460.35526001 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.90
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-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 + 0.9871 98.71%
Caco-2 - 0.6076 60.76%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7303 73.03%
OATP2B1 inhibitior - 0.7169 71.69%
OATP1B1 inhibitior + 0.9148 91.48%
OATP1B3 inhibitior - 0.3559 35.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8563 85.63%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.7406 74.06%
CYP3A4 substrate + 0.7470 74.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.8055 80.55%
CYP2C9 inhibition - 0.8384 83.84%
CYP2C19 inhibition - 0.8851 88.51%
CYP2D6 inhibition - 0.9445 94.45%
CYP1A2 inhibition - 0.8361 83.61%
CYP2C8 inhibition + 0.4798 47.98%
CYP inhibitory promiscuity - 0.7515 75.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6575 65.75%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9574 95.74%
Skin irritation + 0.6889 68.89%
Skin corrosion - 0.9518 95.18%
Ames mutagenesis - 0.6574 65.74%
Human Ether-a-go-go-Related Gene inhibition + 0.6670 66.70%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5601 56.01%
skin sensitisation - 0.7604 76.04%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5110 51.10%
Acute Oral Toxicity (c) I 0.8103 81.03%
Estrogen receptor binding + 0.7153 71.53%
Androgen receptor binding + 0.7262 72.62%
Thyroid receptor binding + 0.5168 51.68%
Glucocorticoid receptor binding + 0.7331 73.31%
Aromatase binding + 0.5848 58.48%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7337 73.37%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5145 51.45%
Fish aquatic toxicity + 0.9953 99.53%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.20% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.65% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.01% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.93% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.20% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.40% 85.31%
CHEMBL226 P30542 Adenosine A1 receptor 90.90% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.58% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.35% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.01% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.88% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.55% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.31% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.03% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.71% 90.71%
CHEMBL5028 O14672 ADAM10 83.13% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.02% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.82% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 81.47% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.40% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.69% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 80.54% 97.79%
CHEMBL1871 P10275 Androgen Receptor 80.22% 96.43%

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 74397415
LOTUS LTS0191804
wikiData Q105254155