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2,6,6,10,16-Pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.01,14.02,11.05,10.015,19]docosane-7,16,22-triol

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 72b37001-dd55-49c0-83f1-c75b381c56e8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.01,14.02,11.05,10.015,19]docosane-7,16,22-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H50O5/c1-17(2)18(3)15-23-29(8,34)24-19-9-10-21-27(6)13-12-22(32)26(4,5)20(27)11-14-28(21,7)30(19)16-35-31(24,36-23)25(30)33/h17,19-25,32-34H,3,9-16H2,1-2,4-8H3
InChI Key HLDYQDWJHMXLIV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O5
Molecular Weight 502.70 g/mol
Exact Mass 502.36582469 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.07
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,6,6,10,16-Pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.01,14.02,11.05,10.015,19]docosane-7,16,22-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9597 95.97%
Caco-2 - 0.6934 69.34%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7455 74.55%
OATP2B1 inhibitior - 0.5748 57.48%
OATP1B1 inhibitior + 0.8826 88.26%
OATP1B3 inhibitior + 0.8933 89.33%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5110 51.10%
P-glycoprotein inhibitior - 0.5308 53.08%
P-glycoprotein substrate - 0.5701 57.01%
CYP3A4 substrate + 0.7010 70.10%
CYP2C9 substrate - 0.7872 78.72%
CYP2D6 substrate - 0.7883 78.83%
CYP3A4 inhibition - 0.8031 80.31%
CYP2C9 inhibition - 0.8456 84.56%
CYP2C19 inhibition - 0.8757 87.57%
CYP2D6 inhibition - 0.9411 94.11%
CYP1A2 inhibition - 0.8629 86.29%
CYP2C8 inhibition + 0.5468 54.68%
CYP inhibitory promiscuity - 0.8928 89.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5140 51.40%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9089 90.89%
Skin irritation + 0.5988 59.88%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4309 43.09%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6676 66.76%
skin sensitisation - 0.8561 85.61%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.5911 59.11%
Acute Oral Toxicity (c) I 0.5361 53.61%
Estrogen receptor binding + 0.6554 65.54%
Androgen receptor binding + 0.7383 73.83%
Thyroid receptor binding + 0.5628 56.28%
Glucocorticoid receptor binding + 0.6685 66.85%
Aromatase binding + 0.7371 73.71%
PPAR gamma + 0.6299 62.99%
Honey bee toxicity - 0.6634 66.34%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9837 98.37%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.93% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.70% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.89% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.81% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.96% 97.25%
CHEMBL2581 P07339 Cathepsin D 90.64% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.39% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.22% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.96% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.72% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.60% 95.93%
CHEMBL3837 P07711 Cathepsin L 88.53% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.74% 90.08%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.72% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.53% 96.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.22% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.77% 96.77%
CHEMBL2996 Q05655 Protein kinase C delta 85.96% 97.79%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.47% 85.31%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 85.37% 87.16%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.24% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.62% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.18% 92.62%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 84.01% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.86% 95.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.84% 89.05%
CHEMBL233 P35372 Mu opioid receptor 83.01% 97.93%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.00% 97.56%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 81.82% 96.69%
CHEMBL237 P41145 Kappa opioid receptor 81.48% 98.10%
CHEMBL1937 Q92769 Histone deacetylase 2 81.38% 94.75%
CHEMBL325 Q13547 Histone deacetylase 1 81.08% 95.92%

Plants that contains it

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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.
Ampelozizyphus amazonicus

Cross-Links

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PubChem 163041554
LOTUS LTS0015250
wikiData Q105030097