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3-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-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 5ec51643-dd30-4d32-b312-26de43e5851f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 3-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILES (Canonical) CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C6CCC(C6C(=O)O5)C)C)C)C)C(C)C
SMILES (Isomeric) CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C6CCC(C6C(=O)O5)C)C)C)C)C(C)C
InChI InChI=1S/C39H64O3/c1-9-27(23(2)3)12-10-24(4)32-16-17-33-31-15-13-28-22-29(18-20-38(28,7)34(31)19-21-39(32,33)8)41-37-26(6)30-14-11-25(5)35(30)36(40)42-37/h13,23-27,29-35,37H,9-12,14-22H2,1-8H3
InChI Key LBOXQMHTLYINFH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H64O3
Molecular Weight 580.90 g/mol
Exact Mass 580.48554590 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 12.40
Atomic LogP (AlogP) 10.23
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9966 99.66%
Caco-2 - 0.7586 75.86%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5382 53.82%
OATP2B1 inhibitior - 0.5753 57.53%
OATP1B1 inhibitior + 0.8868 88.68%
OATP1B3 inhibitior + 0.9572 95.72%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9050 90.50%
P-glycoprotein inhibitior + 0.7500 75.00%
P-glycoprotein substrate + 0.7414 74.14%
CYP3A4 substrate + 0.7488 74.88%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.8591 85.91%
CYP3A4 inhibition - 0.7354 73.54%
CYP2C9 inhibition - 0.7761 77.61%
CYP2C19 inhibition - 0.5054 50.54%
CYP2D6 inhibition - 0.9205 92.05%
CYP1A2 inhibition - 0.8039 80.39%
CYP2C8 inhibition + 0.6098 60.98%
CYP inhibitory promiscuity - 0.5498 54.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5932 59.32%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9163 91.63%
Skin irritation - 0.5506 55.06%
Skin corrosion - 0.9454 94.54%
Ames mutagenesis - 0.8237 82.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6954 69.54%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5338 53.38%
skin sensitisation - 0.6273 62.73%
Respiratory toxicity + 0.9556 95.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8073 80.73%
Acute Oral Toxicity (c) III 0.6473 64.73%
Estrogen receptor binding + 0.7763 77.63%
Androgen receptor binding + 0.7714 77.14%
Thyroid receptor binding - 0.5817 58.17%
Glucocorticoid receptor binding + 0.6114 61.14%
Aromatase binding + 0.5518 55.18%
PPAR gamma + 0.5827 58.27%
Honey bee toxicity - 0.6612 66.12%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9943 99.43%

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
CHEMBL240 Q12809 HERG 98.00% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.06% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.95% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.28% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.31% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.56% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.68% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.39% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.30% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.98% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.63% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.55% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.98% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.89% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.04% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.34% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 83.62% 98.59%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.54% 97.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.53% 94.80%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.11% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.01% 94.75%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.13% 86.00%
CHEMBL1871 P10275 Androgen Receptor 80.33% 96.43%

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.
Nepeta caesarea

Cross-Links

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PubChem 73800158
LOTUS LTS0068409
wikiData Q105149518