[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

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Internal ID 839978a6-d72c-4a0d-9bd2-399c0e62b968
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC(=O)C)C)C
SMILES (Isomeric) C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-9,11,19-21,23-24,26-28H,10,12-18H2,1-7H3/b9-8+/t20-,21-,23+,24+,26-,27+,28+,29+,30-/m1/s1
InChI Key MXEWOTISHNVRHW-YYSZDVGMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O2
Molecular Weight 440.70 g/mol
Exact Mass 440.365430770 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 8.30
Atomic LogP (AlogP) 7.98
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 + 1.0000 100.00%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6935 69.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8917 89.17%
OATP1B3 inhibitior + 0.9179 91.79%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9319 93.19%
P-glycoprotein inhibitior + 0.7398 73.98%
P-glycoprotein substrate - 0.7274 72.74%
CYP3A4 substrate + 0.6881 68.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.8574 85.74%
CYP2C9 inhibition - 0.8857 88.57%
CYP2C19 inhibition + 0.7514 75.14%
CYP2D6 inhibition - 0.9468 94.68%
CYP1A2 inhibition - 0.8916 89.16%
CYP2C8 inhibition - 0.7413 74.13%
CYP inhibitory promiscuity - 0.7872 78.72%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Warning 0.4822 48.22%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9487 94.87%
Skin irritation + 0.5884 58.84%
Skin corrosion - 0.9830 98.30%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7864 78.64%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5592 55.92%
skin sensitisation + 0.6416 64.16%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.8233 82.33%
Estrogen receptor binding + 0.8187 81.87%
Androgen receptor binding - 0.5168 51.68%
Thyroid receptor binding + 0.5133 51.33%
Glucocorticoid receptor binding + 0.6766 67.66%
Aromatase binding - 0.5591 55.91%
PPAR gamma + 0.5865 58.65%
Honey bee toxicity - 0.7240 72.40%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9968 99.68%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.61% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.47% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.77% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.74% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.82% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.75% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 90.42% 94.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.23% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.68% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.29% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.42% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.20% 94.62%
CHEMBL2581 P07339 Cathepsin D 84.68% 98.95%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 84.65% 97.53%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.88% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.37% 91.19%
CHEMBL5028 O14672 ADAM10 82.12% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.03% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.83% 97.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.39% 94.08%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.25% 94.97%

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.
Litsea sericea

Cross-Links

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PubChem 14056084
LOTUS LTS0067516
wikiData Q105174036