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[(3S,4S,5S,9R,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-14-hydroxy-4,10,13-trimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

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 7cf6e2bd-81a1-4017-8c58-5b868620bc14
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name [(3S,4S,5S,9R,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-14-hydroxy-4,10,13-trimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILES (Canonical) CCC(CC(C(C)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4C)OC(=O)C5=CC=CC=C5)C)C)O)O)C(C)C
SMILES (Isomeric) CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)OC(=O)C5=CC=CC=C5)C)C)O)O)C(C)C
InChI InChI=1S/C37H54O5/c1-8-25(22(2)3)20-30(38)23(4)27-15-19-37(41)29-21-31(39)33-24(5)32(42-34(40)26-12-10-9-11-13-26)16-17-35(33,6)28(29)14-18-36(27,37)7/h9-13,21-25,27-28,30,32-33,38,41H,8,14-20H2,1-7H3/t23-,24+,25+,27+,28-,30+,32-,33+,35+,36+,37+/m0/s1
InChI Key SZMPGALUPQEYJH-ZBPLLFHGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H54O5
Molecular Weight 578.80 g/mol
Exact Mass 578.39712482 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 7.70
Atomic LogP (AlogP) 7.40
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4S,5S,9R,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-14-hydroxy-4,10,13-trimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9972 99.72%
Caco-2 - 0.7602 76.02%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8590 85.90%
OATP2B1 inhibitior - 0.7171 71.71%
OATP1B1 inhibitior + 0.7922 79.22%
OATP1B3 inhibitior - 0.2191 21.91%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9826 98.26%
P-glycoprotein inhibitior + 0.7291 72.91%
P-glycoprotein substrate + 0.6934 69.34%
CYP3A4 substrate + 0.7090 70.90%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8998 89.98%
CYP3A4 inhibition + 0.5617 56.17%
CYP2C9 inhibition - 0.7856 78.56%
CYP2C19 inhibition - 0.8128 81.28%
CYP2D6 inhibition - 0.8992 89.92%
CYP1A2 inhibition - 0.8596 85.96%
CYP2C8 inhibition + 0.6686 66.86%
CYP inhibitory promiscuity - 0.5918 59.18%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6802 68.02%
Eye corrosion - 0.9962 99.62%
Eye irritation - 0.9405 94.05%
Skin irritation + 0.6006 60.06%
Skin corrosion - 0.9592 95.92%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7774 77.74%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.7756 77.56%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.9512 95.12%
Acute Oral Toxicity (c) III 0.5102 51.02%
Estrogen receptor binding + 0.7795 77.95%
Androgen receptor binding + 0.8097 80.97%
Thyroid receptor binding + 0.5466 54.66%
Glucocorticoid receptor binding + 0.7708 77.08%
Aromatase binding + 0.6623 66.23%
PPAR gamma + 0.6780 67.80%
Honey bee toxicity - 0.8257 82.57%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
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
CHEMBL2581 P07339 Cathepsin D 99.55% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.55% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.09% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.51% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.79% 97.25%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 93.10% 94.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.05% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.38% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.06% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.94% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.94% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.07% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.17% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.02% 94.08%
CHEMBL4208 P20618 Proteasome component C5 83.93% 90.00%
CHEMBL5028 O14672 ADAM10 82.80% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.36% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.45% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.25% 97.14%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.20% 92.67%

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.
Solanum virginianum

Cross-Links

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PubChem 162981885
LOTUS LTS0225835
wikiData Q105264258