PlantaeDB Logo
Login Sign-up

17-(1,5-dimethoxy-5-methylhexyl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

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 c1da4da7-a169-4db7-af5e-880fea083eac
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids
IUPAC Name 17-(1,5-dimethoxy-5-methylhexyl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C(CCCC(C)(C)OC)OC)C)O)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C(CCCC(C)(C)OC)OC)C)O)C)C
InChI InChI=1S/C31H56O4/c1-27(2,35-9)15-10-11-22(34-8)20-12-17-31(7)26(20)21(32)19-24-29(5)16-14-25(33)28(3,4)23(29)13-18-30(24,31)6/h20-26,32-33H,10-19H2,1-9H3
InChI Key AMMYVOPRVWBAML-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H56O4
Molecular Weight 492.80 g/mol
Exact Mass 492.41786026 g/mol
Topological Polar Surface Area (TPSA) 58.90 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.61
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 17-(1,5-dimethoxy-5-methylhexyl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9908 99.08%
Caco-2 - 0.6430 64.30%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6949 69.49%
OATP2B1 inhibitior - 0.5707 57.07%
OATP1B1 inhibitior + 0.8901 89.01%
OATP1B3 inhibitior - 0.2708 27.08%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.4661 46.61%
P-glycoprotein inhibitior - 0.5334 53.34%
P-glycoprotein substrate - 0.5435 54.35%
CYP3A4 substrate + 0.7104 71.04%
CYP2C9 substrate - 0.6107 61.07%
CYP2D6 substrate - 0.6655 66.55%
CYP3A4 inhibition - 0.7974 79.74%
CYP2C9 inhibition - 0.7765 77.65%
CYP2C19 inhibition - 0.8805 88.05%
CYP2D6 inhibition - 0.9648 96.48%
CYP1A2 inhibition - 0.7868 78.68%
CYP2C8 inhibition - 0.6461 64.61%
CYP inhibitory promiscuity - 0.8509 85.09%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7484 74.84%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9117 91.17%
Skin irritation - 0.5156 51.56%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.7715 77.15%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.8069 80.69%
skin sensitisation - 0.7689 76.89%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7559 75.59%
Acute Oral Toxicity (c) III 0.5853 58.53%
Estrogen receptor binding + 0.7082 70.82%
Androgen receptor binding + 0.7618 76.18%
Thyroid receptor binding + 0.5706 57.06%
Glucocorticoid receptor binding + 0.6726 67.26%
Aromatase binding + 0.6828 68.28%
PPAR gamma + 0.5342 53.42%
Honey bee toxicity - 0.6293 62.93%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9529 95.29%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.76% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 96.97% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.31% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.31% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.70% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.63% 91.11%
CHEMBL3837 P07711 Cathepsin L 90.45% 96.61%
CHEMBL2581 P07339 Cathepsin D 89.73% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.66% 85.31%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.49% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.45% 95.89%
CHEMBL204 P00734 Thrombin 87.89% 96.01%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.48% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.26% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.02% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 86.44% 95.00%
CHEMBL206 P03372 Estrogen receptor alpha 85.95% 97.64%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.19% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.64% 96.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.25% 97.29%
CHEMBL237 P41145 Kappa opioid receptor 83.83% 98.10%
CHEMBL4302 P08183 P-glycoprotein 1 83.39% 92.98%
CHEMBL1871 P10275 Androgen Receptor 83.26% 96.43%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.95% 95.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.60% 92.88%
CHEMBL3045 P05771 Protein kinase C beta 81.87% 97.63%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.74% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.57% 97.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.43% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.24% 89.05%
CHEMBL4581 P52732 Kinesin-like protein 1 81.19% 93.18%

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.
Panax ginseng

Cross-Links

Top
PubChem 162858822
LOTUS LTS0102491
wikiData Q104914740