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17-(6-Hydroxy-5-methylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol

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

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Internal ID 10b23d34-25ef-4a5c-af67-1027279506cf
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 17-(6-hydroxy-5-methylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H46O6/c1-14(16(3)28)6-7-15(2)17-12-19(30)24-25(17,4)11-9-21-26(5)10-8-18(29)23(32)22(26)20(31)13-27(21,24)33/h6-7,14-24,28-33H,8-13H2,1-5H3
InChI Key CGVAZDBZAZTTNH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O6
Molecular Weight 466.60 g/mol
Exact Mass 466.32943918 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.24
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(6-Hydroxy-5-methylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9626 96.26%
Caco-2 - 0.7448 74.48%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.4735 47.35%
OATP2B1 inhibitior - 0.7201 72.01%
OATP1B1 inhibitior + 0.8795 87.95%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8071 80.71%
BSEP inhibitior - 0.7378 73.78%
P-glycoprotein inhibitior - 0.6511 65.11%
P-glycoprotein substrate - 0.5753 57.53%
CYP3A4 substrate + 0.6774 67.74%
CYP2C9 substrate - 0.7713 77.13%
CYP2D6 substrate - 0.7725 77.25%
CYP3A4 inhibition - 0.8590 85.90%
CYP2C9 inhibition - 0.8757 87.57%
CYP2C19 inhibition - 0.7756 77.56%
CYP2D6 inhibition - 0.9594 95.94%
CYP1A2 inhibition - 0.6695 66.95%
CYP2C8 inhibition - 0.6859 68.59%
CYP inhibitory promiscuity - 0.9533 95.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6128 61.28%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9609 96.09%
Skin irritation + 0.6243 62.43%
Skin corrosion - 0.9080 90.80%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6857 68.57%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.7301 73.01%
skin sensitisation - 0.7850 78.50%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8165 81.65%
Acute Oral Toxicity (c) I 0.3543 35.43%
Estrogen receptor binding + 0.7775 77.75%
Androgen receptor binding + 0.6446 64.46%
Thyroid receptor binding + 0.6139 61.39%
Glucocorticoid receptor binding + 0.6450 64.50%
Aromatase binding + 0.6280 62.80%
PPAR gamma + 0.5377 53.77%
Honey bee toxicity - 0.6944 69.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9709 97.09%

Targets

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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 99.48% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 97.12% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.97% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.90% 91.11%
CHEMBL204 P00734 Thrombin 93.43% 96.01%
CHEMBL4302 P08183 P-glycoprotein 1 93.24% 92.98%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.14% 82.69%
CHEMBL2581 P07339 Cathepsin D 92.04% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.48% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.24% 95.93%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 90.79% 88.81%
CHEMBL221 P23219 Cyclooxygenase-1 88.49% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.34% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.19% 97.14%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.66% 92.86%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.43% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.33% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.91% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.58% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.30% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.22% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.18% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.74% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.70% 96.61%
CHEMBL268 P43235 Cathepsin K 83.69% 96.85%
CHEMBL236 P41143 Delta opioid receptor 83.68% 99.35%
CHEMBL237 P41145 Kappa opioid receptor 83.21% 98.10%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.97% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.52% 93.56%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 81.24% 92.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.10% 94.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.05% 93.03%
CHEMBL4444 P04070 Vitamin K-dependent protein C 80.95% 93.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.92% 99.18%
CHEMBL2996 Q05655 Protein kinase C delta 80.37% 97.79%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 72768278
LOTUS LTS0252708
wikiData Q104958263