PlantaeDB Logo
Login Sign-up

[17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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 1b2b52dc-887a-4cd6-a1e1-e0bb03fe4dbc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name [17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H44O7/c1-16(2)7-8-25(33)28(6,34)24-10-12-29(35)19-13-21(31)20-14-23(36-17(3)30)22(32)15-26(20,4)18(19)9-11-27(24,29)5/h13-14,16,18,22-25,32-35H,7-12,15H2,1-6H3
InChI Key VHEGDZJYISHSNW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H44O7
Molecular Weight 504.70 g/mol
Exact Mass 504.30870374 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9864 98.64%
Caco-2 - 0.6265 62.65%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8869 88.69%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior + 0.8802 88.02%
OATP1B3 inhibitior - 0.3276 32.76%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7532 75.32%
BSEP inhibitior + 0.9443 94.43%
P-glycoprotein inhibitior - 0.4456 44.56%
P-glycoprotein substrate + 0.6562 65.62%
CYP3A4 substrate + 0.7218 72.18%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.9063 90.63%
CYP3A4 inhibition - 0.7658 76.58%
CYP2C9 inhibition - 0.8151 81.51%
CYP2C19 inhibition - 0.8483 84.83%
CYP2D6 inhibition - 0.9454 94.54%
CYP1A2 inhibition - 0.8927 89.27%
CYP2C8 inhibition + 0.4623 46.23%
CYP inhibitory promiscuity - 0.9088 90.88%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7145 71.45%
Eye corrosion - 0.9941 99.41%
Eye irritation - 0.9384 93.84%
Skin irritation + 0.6610 66.10%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4228 42.28%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5142 51.42%
skin sensitisation - 0.7838 78.38%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8360 83.60%
Acute Oral Toxicity (c) IV 0.4457 44.57%
Estrogen receptor binding + 0.7650 76.50%
Androgen receptor binding + 0.7348 73.48%
Thyroid receptor binding + 0.5526 55.26%
Glucocorticoid receptor binding + 0.7795 77.95%
Aromatase binding + 0.7510 75.10%
PPAR gamma + 0.5602 56.02%
Honey bee toxicity - 0.8145 81.45%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.82% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.99% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.51% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.59% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.18% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 94.66% 83.82%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.04% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.86% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.83% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.64% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.43% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.33% 91.07%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.96% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.80% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.69% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.20% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.16% 94.66%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.93% 94.78%
CHEMBL2996 Q05655 Protein kinase C delta 84.20% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.92% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.61% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.14% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.83% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.21% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.04% 93.56%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.86% 92.95%

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.
There are no matching plants.

Cross-Links

Top
PubChem 162903043
LOTUS LTS0035097
wikiData Q105286352