PlantaeDB Logo
Login Sign-up

2-[[5-(5,6-Dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-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

Top
Internal ID 339e2223-19a0-4c78-baa2-14e0410b8f10
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)OO4)C
SMILES (Isomeric) CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)OO4)C
InChI InChI=1S/C34H54O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,15-16,19-30,35-38H,9-14,17-18H2,1-6H3
InChI Key CKJZKFPVVUQBMB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H54O8
Molecular Weight 590.80 g/mol
Exact Mass 590.38186868 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.30
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[[5-(5,6-Dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6456 64.56%
Caco-2 - 0.8182 81.82%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6942 69.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8190 81.90%
OATP1B3 inhibitior + 0.8568 85.68%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.5163 51.63%
P-glycoprotein inhibitior + 0.6830 68.30%
P-glycoprotein substrate - 0.6314 63.14%
CYP3A4 substrate + 0.7140 71.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8248 82.48%
CYP3A4 inhibition - 0.9316 93.16%
CYP2C9 inhibition - 0.8637 86.37%
CYP2C19 inhibition - 0.8810 88.10%
CYP2D6 inhibition - 0.9480 94.80%
CYP1A2 inhibition - 0.8487 84.87%
CYP2C8 inhibition + 0.5710 57.10%
CYP inhibitory promiscuity - 0.9196 91.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6638 66.38%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9343 93.43%
Skin irritation - 0.6827 68.27%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis - 0.5653 56.53%
Human Ether-a-go-go-Related Gene inhibition + 0.7946 79.46%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7426 74.26%
skin sensitisation - 0.9068 90.68%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.8048 80.48%
Acute Oral Toxicity (c) III 0.3937 39.37%
Estrogen receptor binding + 0.7127 71.27%
Androgen receptor binding + 0.7424 74.24%
Thyroid receptor binding + 0.5350 53.50%
Glucocorticoid receptor binding + 0.6694 66.94%
Aromatase binding + 0.6590 65.90%
PPAR gamma + 0.6618 66.18%
Honey bee toxicity - 0.6941 69.41%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9505 95.05%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.85% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.25% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.52% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.42% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.19% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.08% 96.21%
CHEMBL2581 P07339 Cathepsin D 92.83% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.90% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.42% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.34% 94.45%
CHEMBL4072 P07858 Cathepsin B 89.04% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.39% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.72% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.71% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.54% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.88% 95.83%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.33% 97.86%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.64% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.53% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.50% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.86% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.80% 92.86%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.62% 91.07%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.58% 90.08%
CHEMBL5028 O14672 ADAM10 80.20% 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 76392566
LOTUS LTS0053070
wikiData Q104166234