PlantaeDB Logo
Login Sign-up

3,14-Dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2,6-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

Top
Internal ID 9d450af6-27ca-49e3-a8d1-9287c746d056
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
IUPAC Name 3,14-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2,6-dione
SMILES (Canonical) CC12CCC3C(=CC(=O)C4C3(CC(=O)C(C4)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
SMILES (Isomeric) CC12CCC3C(=CC(=O)C4C3(CC(=O)C(C4)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
InChI InChI=1S/C27H42O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19,21-22,29,31-34H,6-11,13-14H2,1-5H3
InChI Key RRGYPIOLUPMGCP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H42O7
Molecular Weight 478.60 g/mol
Exact Mass 478.29305367 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 2.06
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3,14-Dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2,6-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9915 99.15%
Caco-2 - 0.5769 57.69%
Blood Brain Barrier + 0.7638 76.38%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8611 86.11%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.9194 91.94%
OATP1B3 inhibitior + 0.9145 91.45%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6532 65.32%
BSEP inhibitior + 0.9270 92.70%
P-glycoprotein inhibitior - 0.6374 63.74%
P-glycoprotein substrate + 0.5200 52.00%
CYP3A4 substrate + 0.6818 68.18%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8838 88.38%
CYP3A4 inhibition - 0.7765 77.65%
CYP2C9 inhibition - 0.8656 86.56%
CYP2C19 inhibition - 0.8481 84.81%
CYP2D6 inhibition - 0.9535 95.35%
CYP1A2 inhibition - 0.9429 94.29%
CYP2C8 inhibition - 0.6392 63.92%
CYP inhibitory promiscuity - 0.9081 90.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7061 70.61%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9345 93.45%
Skin irritation + 0.6502 65.02%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3717 37.17%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5782 57.82%
skin sensitisation - 0.7266 72.66%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8319 83.19%
Acute Oral Toxicity (c) III 0.4956 49.56%
Estrogen receptor binding + 0.7425 74.25%
Androgen receptor binding + 0.7439 74.39%
Thyroid receptor binding + 0.6421 64.21%
Glucocorticoid receptor binding + 0.7511 75.11%
Aromatase binding + 0.7036 70.36%
PPAR gamma - 0.5063 50.63%
Honey bee toxicity - 0.8289 82.89%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9953 99.53%

Targets

Top

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 99.46% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.14% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.06% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.90% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.39% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.99% 82.69%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 92.07% 94.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.40% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.91% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.23% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.20% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.56% 93.99%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.96% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.86% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.62% 93.04%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.51% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.77% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.59% 94.45%
CHEMBL1902 P62942 FK506-binding protein 1A 82.10% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.78% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.61% 91.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.13% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.01% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.00% 97.28%

Plants that contains it

Top
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.
Froelichia floridana

Cross-Links

Top
PubChem 85268988
LOTUS LTS0022918
wikiData Q105244026