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5-[1-(4,4,10,13,14-Pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-3-propan-2-yloxolan-2-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 3b6cf549-be7e-4e31-9303-13bc726adfe0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 5-[1-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-3-propan-2-yloxolan-2-one
SMILES (Canonical) CC(C)C1CC(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(=O)C5(C)C)C)C)C
SMILES (Isomeric) CC(C)C1CC(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(=O)C5(C)C)C)C)C
InChI InChI=1S/C31H48O3/c1-18(2)20-17-24(34-27(20)33)19(3)21-11-15-31(8)23-9-10-25-28(4,5)26(32)13-14-29(25,6)22(23)12-16-30(21,31)7/h18-21,24-25H,9-17H2,1-8H3
InChI Key HTWCXJCTRAZIJR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O3
Molecular Weight 468.70 g/mol
Exact Mass 468.36034539 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 7.50
Atomic LogP (AlogP) 7.53
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[1-(4,4,10,13,14-Pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-3-propan-2-yloxolan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9971 99.71%
Caco-2 + 0.5418 54.18%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7733 77.33%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8630 86.30%
OATP1B3 inhibitior + 0.9561 95.61%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior + 0.6500 65.00%
BSEP inhibitior + 0.7992 79.92%
P-glycoprotein inhibitior + 0.6944 69.44%
P-glycoprotein substrate - 0.5815 58.15%
CYP3A4 substrate + 0.6501 65.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8510 85.10%
CYP3A4 inhibition - 0.7290 72.90%
CYP2C9 inhibition - 0.8994 89.94%
CYP2C19 inhibition - 0.6795 67.95%
CYP2D6 inhibition - 0.9468 94.68%
CYP1A2 inhibition - 0.6673 66.73%
CYP2C8 inhibition + 0.4631 46.31%
CYP inhibitory promiscuity - 0.8332 83.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5409 54.09%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9208 92.08%
Skin irritation + 0.5441 54.41%
Skin corrosion - 0.8908 89.08%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4521 45.21%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.5603 56.03%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.7323 73.23%
Acute Oral Toxicity (c) III 0.7867 78.67%
Estrogen receptor binding + 0.7551 75.51%
Androgen receptor binding + 0.7310 73.10%
Thyroid receptor binding + 0.6709 67.09%
Glucocorticoid receptor binding + 0.8458 84.58%
Aromatase binding + 0.7113 71.13%
PPAR gamma + 0.6235 62.35%
Honey bee toxicity - 0.7317 73.17%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9970 99.70%

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
CHEMBL1937 Q92769 Histone deacetylase 2 93.34% 94.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.32% 96.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.05% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.12% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.95% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.17% 100.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 86.09% 92.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.34% 98.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.05% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.02% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 84.99% 95.38%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.76% 92.78%
CHEMBL2581 P07339 Cathepsin D 84.70% 98.95%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 84.64% 88.84%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.44% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.55% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.27% 93.04%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.05% 85.11%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.70% 98.99%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.33% 99.18%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.99% 93.03%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 80.93% 95.71%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.89% 98.46%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.79% 90.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.01% 91.38%

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 14167275
LOTUS LTS0027900
wikiData Q105033650