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(5R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

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 1c22f7c0-04be-4868-a8ac-18aaf9f0229a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (5R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H48O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22,24,31,34-35H,8-17H2,1-7H3/t18-,19-,22-,24-,27-,28-,29+,30+/m0/s1
InChI Key NAETYGPWGSNZTO-KWQAPHHTSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O5
Molecular Weight 488.70 g/mol
Exact Mass 488.35017463 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.00
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9791 97.91%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.8129 81.29%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8558 85.58%
OATP2B1 inhibitior - 0.5744 57.44%
OATP1B1 inhibitior + 0.8345 83.45%
OATP1B3 inhibitior + 0.8762 87.62%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5867 58.67%
BSEP inhibitior + 0.8654 86.54%
P-glycoprotein inhibitior - 0.5372 53.72%
P-glycoprotein substrate - 0.5579 55.79%
CYP3A4 substrate + 0.6693 66.93%
CYP2C9 substrate - 0.8204 82.04%
CYP2D6 substrate - 0.8901 89.01%
CYP3A4 inhibition - 0.8774 87.74%
CYP2C9 inhibition - 0.8338 83.38%
CYP2C19 inhibition - 0.8949 89.49%
CYP2D6 inhibition - 0.9508 95.08%
CYP1A2 inhibition - 0.9347 93.47%
CYP2C8 inhibition + 0.4844 48.44%
CYP inhibitory promiscuity - 0.9354 93.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7409 74.09%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9414 94.14%
Skin irritation + 0.5638 56.38%
Skin corrosion - 0.9494 94.94%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7340 73.40%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7581 75.81%
skin sensitisation - 0.9025 90.25%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6407 64.07%
Acute Oral Toxicity (c) III 0.7680 76.80%
Estrogen receptor binding + 0.6789 67.89%
Androgen receptor binding + 0.7247 72.47%
Thyroid receptor binding + 0.6489 64.89%
Glucocorticoid receptor binding + 0.7675 76.75%
Aromatase binding + 0.7098 70.98%
PPAR gamma + 0.6241 62.41%
Honey bee toxicity - 0.7770 77.70%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9852 98.52%

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 98.31% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.19% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.50% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.05% 96.09%
CHEMBL1907 P15144 Aminopeptidase N 93.01% 93.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.90% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 89.67% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.57% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.71% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.59% 93.03%
CHEMBL1902 P62942 FK506-binding protein 1A 84.70% 97.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.53% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.25% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.79% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.06% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.82% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.47% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.19% 82.69%
CHEMBL4040 P28482 MAP kinase ERK2 81.09% 83.82%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.06% 97.14%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.03% 94.78%
CHEMBL259 P32245 Melanocortin receptor 4 81.03% 95.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.56% 96.90%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.51% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.38% 99.23%

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.
There are no matching plants.

Cross-Links

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PubChem 163077086
LOTUS LTS0022305
wikiData Q105176201