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[(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,5R)-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] 2-methoxybenzoate

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 2096c311-4742-41ff-b1dd-e250440094eb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name [(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,5R)-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] 2-methoxybenzoate
SMILES (Canonical) CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5OC)C)C)C(C)C
SMILES (Isomeric) CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5OC)C)C)C(C)C
InChI InChI=1S/C37H56O3/c1-8-26(24(2)3)14-13-25(4)31-17-18-32-29-16-15-27-23-28(40-35(38)30-11-9-10-12-34(30)39-7)19-21-36(27,5)33(29)20-22-37(31,32)6/h9-12,15,24-26,28-29,31-33H,8,13-14,16-23H2,1-7H3/t25-,26-,28+,29+,31+,32+,33+,36+,37-/m1/s1
InChI Key HROMSLUANCIFHQ-ZWICQFMSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H56O3
Molecular Weight 548.80 g/mol
Exact Mass 548.42294564 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 11.50
Atomic LogP (AlogP) 9.90
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,5R)-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] 2-methoxybenzoate

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 - 0.7523 75.23%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7447 74.47%
OATP2B1 inhibitior - 0.7153 71.53%
OATP1B1 inhibitior + 0.9046 90.46%
OATP1B3 inhibitior + 0.9694 96.94%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9826 98.26%
P-glycoprotein inhibitior + 0.8229 82.29%
P-glycoprotein substrate + 0.6811 68.11%
CYP3A4 substrate + 0.7520 75.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8111 81.11%
CYP3A4 inhibition - 0.8191 81.91%
CYP2C9 inhibition - 0.5236 52.36%
CYP2C19 inhibition + 0.8171 81.71%
CYP2D6 inhibition - 0.9046 90.46%
CYP1A2 inhibition - 0.6006 60.06%
CYP2C8 inhibition + 0.6737 67.37%
CYP inhibitory promiscuity + 0.6598 65.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8820 88.20%
Carcinogenicity (trinary) Non-required 0.5465 54.65%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9476 94.76%
Skin irritation - 0.7263 72.63%
Skin corrosion - 0.9745 97.45%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8321 83.21%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5479 54.79%
skin sensitisation - 0.7666 76.66%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7699 76.99%
Acute Oral Toxicity (c) III 0.3922 39.22%
Estrogen receptor binding + 0.7992 79.92%
Androgen receptor binding + 0.7301 73.01%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7603 76.03%
Aromatase binding + 0.6372 63.72%
PPAR gamma + 0.6687 66.87%
Honey bee toxicity - 0.7076 70.76%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5745 57.45%
Fish aquatic toxicity + 1.0000 100.00%

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 99.52% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.28% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.93% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.83% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.53% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.31% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.96% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.50% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.70% 97.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.63% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.29% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.99% 93.56%
CHEMBL2535 P11166 Glucose transporter 86.62% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 85.96% 90.17%
CHEMBL5028 O14672 ADAM10 85.85% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.22% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.02% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.12% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.07% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 82.50% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.21% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.82% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.11% 97.09%
CHEMBL2321614 Q9NPC2 Potassium channel subfamily K member 9 80.90% 80.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.32% 93.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.29% 89.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.21% 94.45%

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.
Stemonoporus affinis

Cross-Links

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PubChem 162878282
LOTUS LTS0249198
wikiData Q105032757