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17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

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 f8caca7f-3703-45a8-a56c-5a27be79eaa7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name 17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)(OC)OC)C)C
SMILES (Isomeric) CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)(OC)OC)C)C
InChI InChI=1S/C30H52O3/c1-19(2)20(3)9-10-21(4)23-11-12-24-22-17-27(31)26-18-30(32-7,33-8)16-15-29(26,6)25(22)13-14-28(23,24)5/h19-26H,9-18H2,1-8H3
InChI Key DPDFFNTXDWYSGP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O3
Molecular Weight 460.70 g/mol
Exact Mass 460.39164552 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 8.30
Atomic LogP (AlogP) 7.52
H-Bond Acceptor 3
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 17-(5,6-dimethylheptan-2-yl)-3,3-dimethoxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 - 0.5256 52.56%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7649 76.49%
OATP2B1 inhibitior - 0.7203 72.03%
OATP1B1 inhibitior + 0.8459 84.59%
OATP1B3 inhibitior + 0.8984 89.84%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8742 87.42%
P-glycoprotein inhibitior - 0.4367 43.67%
P-glycoprotein substrate - 0.5875 58.75%
CYP3A4 substrate + 0.7207 72.07%
CYP2C9 substrate - 0.7857 78.57%
CYP2D6 substrate - 0.8027 80.27%
CYP3A4 inhibition - 0.8872 88.72%
CYP2C9 inhibition - 0.6972 69.72%
CYP2C19 inhibition - 0.8248 82.48%
CYP2D6 inhibition - 0.9681 96.81%
CYP1A2 inhibition - 0.9695 96.95%
CYP2C8 inhibition - 0.8031 80.31%
CYP inhibitory promiscuity - 0.9035 90.35%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9420 94.20%
Carcinogenicity (trinary) Non-required 0.6355 63.55%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.8860 88.60%
Skin irritation - 0.6270 62.70%
Skin corrosion - 0.9759 97.59%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4673 46.73%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6239 62.39%
skin sensitisation - 0.6924 69.24%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7715 77.15%
Acute Oral Toxicity (c) III 0.7871 78.71%
Estrogen receptor binding + 0.7868 78.68%
Androgen receptor binding + 0.6886 68.86%
Thyroid receptor binding + 0.5218 52.18%
Glucocorticoid receptor binding + 0.7374 73.74%
Aromatase binding + 0.6386 63.86%
PPAR gamma - 0.5761 57.61%
Honey bee toxicity - 0.6442 64.42%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9849 98.49%

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 97.89% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.57% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.49% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.24% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.10% 91.11%
CHEMBL1871 P10275 Androgen Receptor 88.90% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.92% 95.89%
CHEMBL3837 P07711 Cathepsin L 86.48% 96.61%
CHEMBL240 Q12809 HERG 86.48% 89.76%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 86.23% 94.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.50% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.11% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.10% 94.45%
CHEMBL1902 P62942 FK506-binding protein 1A 84.24% 97.05%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.77% 93.00%
CHEMBL237 P41145 Kappa opioid receptor 83.76% 98.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.76% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.11% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.83% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.70% 93.04%
CHEMBL325 Q13547 Histone deacetylase 1 82.37% 95.92%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.15% 90.71%
CHEMBL1907 P15144 Aminopeptidase N 81.51% 93.31%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.46% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.60% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.46% 92.88%
CHEMBL1937 Q92769 Histone deacetylase 2 80.22% 94.75%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.10% 99.17%

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.
Zizania latifolia

Cross-Links

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PubChem 162852094
LOTUS LTS0102097
wikiData Q104986444