PlantaeDB Logo
Login Sign-up

17-(6-hydroxy-5-methylhex-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol

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 b0b3b446-43d1-4bd5-8741-259db0a28357
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 6-hydroxysteroids
IUPAC Name 17-(6-hydroxy-5-methylhex-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol
SMILES (Canonical) CC(CO)C=CC(C)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4O)O)C)O)C)O
SMILES (Isomeric) CC(CO)C=CC(C)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4O)O)C)O)C)O
InChI InChI=1S/C26H44O5/c1-14(13-27)5-6-15(2)18-12-21(30)22-16-11-20(29)23-24(31)19(28)8-10-25(23,3)17(16)7-9-26(18,22)4/h5-6,14-24,27-31H,7-13H2,1-4H3
InChI Key BHGXXPKHMZXFLF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H44O5
Molecular Weight 436.60 g/mol
Exact Mass 436.31887450 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.74
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 17-(6-hydroxy-5-methylhex-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9471 94.71%
Caco-2 - 0.7221 72.21%
Blood Brain Barrier + 0.6635 66.35%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5480 54.80%
OATP2B1 inhibitior - 0.7187 71.87%
OATP1B1 inhibitior + 0.8727 87.27%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7150 71.50%
BSEP inhibitior - 0.7544 75.44%
P-glycoprotein inhibitior - 0.7072 70.72%
P-glycoprotein substrate - 0.6456 64.56%
CYP3A4 substrate + 0.6857 68.57%
CYP2C9 substrate - 0.7996 79.96%
CYP2D6 substrate - 0.7622 76.22%
CYP3A4 inhibition - 0.8630 86.30%
CYP2C9 inhibition - 0.8744 87.44%
CYP2C19 inhibition - 0.8561 85.61%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.8144 81.44%
CYP2C8 inhibition - 0.7436 74.36%
CYP inhibitory promiscuity - 0.9359 93.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7416 74.16%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9702 97.02%
Skin irritation + 0.4940 49.40%
Skin corrosion - 0.9561 95.61%
Ames mutagenesis - 0.7522 75.22%
Human Ether-a-go-go-Related Gene inhibition + 0.6943 69.43%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6297 62.97%
skin sensitisation - 0.8908 89.08%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.9191 91.91%
Acute Oral Toxicity (c) III 0.6037 60.37%
Estrogen receptor binding + 0.7513 75.13%
Androgen receptor binding + 0.6671 66.71%
Thyroid receptor binding + 0.6101 61.01%
Glucocorticoid receptor binding + 0.6771 67.71%
Aromatase binding + 0.5785 57.85%
PPAR gamma - 0.5223 52.23%
Honey bee toxicity - 0.7092 70.92%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9400 94.00%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.99% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.38% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.76% 95.58%
CHEMBL237 P41145 Kappa opioid receptor 94.38% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.41% 97.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 91.98% 97.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.17% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.74% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.40% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.18% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.01% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.91% 91.11%
CHEMBL236 P41143 Delta opioid receptor 88.14% 99.35%
CHEMBL226 P30542 Adenosine A1 receptor 87.53% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.52% 82.69%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.98% 92.86%
CHEMBL204 P00734 Thrombin 85.31% 96.01%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.18% 100.00%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 84.31% 88.81%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.27% 95.36%
CHEMBL2996 Q05655 Protein kinase C delta 84.07% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.91% 95.89%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 82.57% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.42% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.96% 91.03%
CHEMBL1871 P10275 Androgen Receptor 81.78% 96.43%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.11% 98.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.22% 97.50%

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 72967392
LOTUS LTS0052660
wikiData Q104935937