PlantaeDB Logo
Login Sign-up

5-chloro-6,14,17-trihydroxy-17-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-10,13-dimethyl-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-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

Top
Internal ID eaff4f60-26cc-4a56-ac2a-5dba39e75cf2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids
IUPAC Name 5-chloro-6,14,17-trihydroxy-17-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-10,13-dimethyl-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H41ClO7/c1-15(18-14-23(3)25(5,36-23)21(32)35-18)27(33)11-12-28(34)17-13-20(31)26(29)9-6-7-19(30)24(26,4)16(17)8-10-22(27,28)2/h6-7,15-18,20-21,31-34H,8-14H2,1-5H3
InChI Key NGDNSEJCTJLCLZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H41ClO7
Molecular Weight 525.10 g/mol
Exact Mass 524.2540813 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5-chloro-6,14,17-trihydroxy-17-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-10,13-dimethyl-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9416 94.16%
Caco-2 - 0.7123 71.23%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5292 52.92%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8676 86.76%
OATP1B3 inhibitior + 0.9104 91.04%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6321 63.21%
BSEP inhibitior + 0.8090 80.90%
P-glycoprotein inhibitior - 0.4940 49.40%
P-glycoprotein substrate - 0.5172 51.72%
CYP3A4 substrate + 0.7177 71.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8800 88.00%
CYP3A4 inhibition - 0.9115 91.15%
CYP2C9 inhibition - 0.8251 82.51%
CYP2C19 inhibition - 0.8459 84.59%
CYP2D6 inhibition - 0.9223 92.23%
CYP1A2 inhibition - 0.7842 78.42%
CYP2C8 inhibition + 0.5879 58.79%
CYP inhibitory promiscuity - 0.9495 94.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8738 87.38%
Carcinogenicity (trinary) Non-required 0.5066 50.66%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9526 95.26%
Skin irritation - 0.5795 57.95%
Skin corrosion - 0.8936 89.36%
Ames mutagenesis - 0.5411 54.11%
Human Ether-a-go-go-Related Gene inhibition + 0.6901 69.01%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.5824 58.24%
skin sensitisation - 0.8314 83.14%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.7017 70.17%
Acute Oral Toxicity (c) III 0.4189 41.89%
Estrogen receptor binding + 0.8110 81.10%
Androgen receptor binding + 0.7809 78.09%
Thyroid receptor binding + 0.6606 66.06%
Glucocorticoid receptor binding + 0.7273 72.73%
Aromatase binding + 0.7787 77.87%
PPAR gamma + 0.5722 57.22%
Honey bee toxicity - 0.7621 76.21%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9807 98.07%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.68% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.08% 96.09%
CHEMBL4208 P20618 Proteasome component C5 92.04% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.39% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.35% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.02% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.21% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.82% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 89.52% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.23% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.16% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.75% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.67% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.30% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.70% 90.71%
CHEMBL2581 P07339 Cathepsin D 86.18% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.40% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.78% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.46% 92.88%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.93% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.90% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.79% 95.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.18% 92.86%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.12% 93.04%

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.
Jaborosa bergii

Cross-Links

Top
PubChem 72763764
LOTUS LTS0017160
wikiData Q105178843