PlantaeDB Logo
Login Sign-up

[(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-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 6dee3dfc-e02f-4b93-9fda-e12a10b51ab5
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 [(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)OC(=O)C)O)C)C)O)C(CCC(C)(C)O)O
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)OC(=O)C)O)C)C)O)[C@@H](CCC(C)(C)O)O
InChI InChI=1S/C29H46O7/c1-16(22(31)9-10-26(3,4)34)18-8-12-29(35)20-13-23(32)21-14-25(36-17(2)30)24(33)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21-22,24-25,31,33-35H,7-12,14-15H2,1-6H3/t16-,18+,19-,21-,22+,24-,25+,27+,28+,29+/m0/s1
InChI Key HSADMKYEQWKERB-WDJDYOQESA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H46O7
Molecular Weight 506.70 g/mol
Exact Mass 506.32435380 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.31
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9919 99.19%
Caco-2 - 0.5862 58.62%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8814 88.14%
OATP2B1 inhibitior - 0.5670 56.70%
OATP1B1 inhibitior + 0.8704 87.04%
OATP1B3 inhibitior - 0.3808 38.08%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6782 67.82%
BSEP inhibitior + 0.8963 89.63%
P-glycoprotein inhibitior - 0.4556 45.56%
P-glycoprotein substrate + 0.6868 68.68%
CYP3A4 substrate + 0.7059 70.59%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.9105 91.05%
CYP3A4 inhibition - 0.7688 76.88%
CYP2C9 inhibition - 0.8409 84.09%
CYP2C19 inhibition - 0.8869 88.69%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition - 0.9149 91.49%
CYP2C8 inhibition - 0.5737 57.37%
CYP inhibitory promiscuity - 0.8579 85.79%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7045 70.45%
Eye corrosion - 0.9948 99.48%
Eye irritation - 0.9403 94.03%
Skin irritation + 0.7074 70.74%
Skin corrosion - 0.9560 95.60%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4502 45.02%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5690 56.90%
skin sensitisation - 0.7797 77.97%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7945 79.45%
Acute Oral Toxicity (c) IV 0.4454 44.54%
Estrogen receptor binding + 0.6908 69.08%
Androgen receptor binding + 0.7620 76.20%
Thyroid receptor binding - 0.5403 54.03%
Glucocorticoid receptor binding + 0.7168 71.68%
Aromatase binding + 0.7215 72.15%
PPAR gamma - 0.5167 51.67%
Honey bee toxicity - 0.7854 78.54%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9973 99.73%

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 99.72% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.23% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.83% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.70% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.39% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.10% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.95% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 90.03% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.45% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.57% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.43% 91.07%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.82% 94.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.71% 86.33%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 86.47% 94.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.40% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.29% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.58% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.28% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.28% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.85% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.25% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.11% 94.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.91% 94.08%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.70% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.34% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.00% 93.00%

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 162957509
LOTUS LTS0116706
wikiData Q105032921