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(5R,7R,10S,13R,14S,17S)-7-methoxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-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 0900d158-d55c-42fd-b778-4b63c8eb1db9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (5R,7R,10S,13R,14S,17S)-7-methoxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H52O5/c1-19(9-10-25(34)31(7,35)18-32)20-11-16-30(6)26-21(12-15-29(20,30)5)28(4)14-13-24(33)27(2,3)23(28)17-22(26)36-8/h19-20,22-23,25,32,34-35H,9-18H2,1-8H3/t19-,20+,22-,23+,25-,28-,29-,30-,31-/m1/s1
InChI Key YOMOWVJLKFVSNZ-BEMZHJGWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O5
Molecular Weight 504.70 g/mol
Exact Mass 504.38147475 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.45
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5R,7R,10S,13R,14S,17S)-7-methoxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9807 98.07%
Caco-2 - 0.5835 58.35%
Blood Brain Barrier + 0.6991 69.91%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8325 83.25%
OATP2B1 inhibitior - 0.5684 56.84%
OATP1B1 inhibitior + 0.8218 82.18%
OATP1B3 inhibitior + 0.8242 82.42%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6678 66.78%
BSEP inhibitior + 0.6985 69.85%
P-glycoprotein inhibitior - 0.5632 56.32%
P-glycoprotein substrate - 0.5102 51.02%
CYP3A4 substrate + 0.6949 69.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8326 83.26%
CYP3A4 inhibition - 0.9186 91.86%
CYP2C9 inhibition - 0.7095 70.95%
CYP2C19 inhibition - 0.8002 80.02%
CYP2D6 inhibition - 0.9381 93.81%
CYP1A2 inhibition - 0.8487 84.87%
CYP2C8 inhibition + 0.5722 57.22%
CYP inhibitory promiscuity - 0.9104 91.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7375 73.75%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9407 94.07%
Skin irritation - 0.5531 55.31%
Skin corrosion - 0.9533 95.33%
Ames mutagenesis - 0.6954 69.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6797 67.97%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7473 74.73%
skin sensitisation - 0.8872 88.72%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5736 57.36%
Acute Oral Toxicity (c) III 0.6484 64.84%
Estrogen receptor binding + 0.5993 59.93%
Androgen receptor binding + 0.7447 74.47%
Thyroid receptor binding + 0.6289 62.89%
Glucocorticoid receptor binding + 0.7555 75.55%
Aromatase binding + 0.6472 64.72%
PPAR gamma + 0.6153 61.53%
Honey bee toxicity - 0.6764 67.64%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9634 96.34%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.45% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.40% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.11% 96.09%
CHEMBL1907 P15144 Aminopeptidase N 94.91% 93.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.43% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.02% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 91.83% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.22% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.25% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.39% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.36% 97.14%
CHEMBL4040 P28482 MAP kinase ERK2 85.77% 83.82%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.28% 94.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.83% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 83.22% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.05% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.51% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.11% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 81.99% 97.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.55% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.05% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.89% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.87% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.48% 92.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.43% 96.90%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162979788
LOTUS LTS0023249
wikiData Q105351397