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[17-(5,6-dimethylheptan-2-yl)-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-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 cea2bc78-bba8-488d-a034-dcd3829ce4a6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name [17-(5,6-dimethylheptan-2-yl)-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
SMILES (Canonical) CC(C)C(C)CCC(C)C1C(CC2C1(C(C(C3C2CC=C4C3(CCC(C4)O)C)O)OC(=O)C)C)O
SMILES (Isomeric) CC(C)C(C)CCC(C)C1C(CC2C1(C(C(C3C2CC=C4C3(CCC(C4)O)C)O)OC(=O)C)C)O
InChI InChI=1S/C30H50O5/c1-16(2)17(3)8-9-18(4)25-24(33)15-23-22-11-10-20-14-21(32)12-13-29(20,6)26(22)27(34)28(30(23,25)7)35-19(5)31/h10,16-18,21-28,32-34H,8-9,11-15H2,1-7H3
InChI Key NLHKKMMSHLDPKW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O5
Molecular Weight 490.70 g/mol
Exact Mass 490.36582469 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.12
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-(5,6-dimethylheptan-2-yl)-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-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 + 0.9939 99.39%
Caco-2 - 0.6496 64.96%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8551 85.51%
OATP2B1 inhibitior - 0.7208 72.08%
OATP1B1 inhibitior + 0.8919 89.19%
OATP1B3 inhibitior - 0.2998 29.98%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7383 73.83%
P-glycoprotein inhibitior - 0.4642 46.42%
P-glycoprotein substrate + 0.6255 62.55%
CYP3A4 substrate + 0.7168 71.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.8231 82.31%
CYP2C9 inhibition - 0.8281 82.81%
CYP2C19 inhibition - 0.8592 85.92%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8969 89.69%
CYP2C8 inhibition + 0.5571 55.71%
CYP inhibitory promiscuity - 0.8113 81.13%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6883 68.83%
Eye corrosion - 0.9951 99.51%
Eye irritation - 0.9521 95.21%
Skin irritation + 0.7047 70.47%
Skin corrosion - 0.9593 95.93%
Ames mutagenesis - 0.7715 77.15%
Human Ether-a-go-go-Related Gene inhibition - 0.5756 57.56%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.7551 75.51%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6098 60.98%
Acute Oral Toxicity (c) III 0.4304 43.04%
Estrogen receptor binding + 0.6948 69.48%
Androgen receptor binding + 0.7298 72.98%
Thyroid receptor binding - 0.5179 51.79%
Glucocorticoid receptor binding + 0.6676 66.76%
Aromatase binding + 0.6585 65.85%
PPAR gamma + 0.5328 53.28%
Honey bee toxicity - 0.6306 63.06%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9962 99.62%

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 99.34% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.71% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.44% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.91% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.17% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.41% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.29% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.95% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.49% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.45% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 88.40% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.41% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.65% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 83.32% 91.19%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.27% 94.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.88% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 82.07% 97.79%
CHEMBL5028 O14672 ADAM10 81.39% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.23% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.97% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.23% 89.05%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.03% 94.08%

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 73837445
LOTUS LTS0254340
wikiData Q105181337