PlantaeDB Logo
Login Sign-up

[2-Hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate

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 7e232aef-1c5a-4537-b6fb-bc405ef0f33f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate
SMILES (Canonical) CC1CC2C(OC3(C1C4(C(CC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)OC(=O)C)C)O2)C(=C)C
SMILES (Isomeric) CC1CC2C(OC3(C1C4(C(CC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)OC(=O)C)C)O2)C(=C)C
InChI InChI=1S/C37H56O10/c1-17(2)28-21-13-18(3)29-34(8)25(44-19(4)38)14-36-16-35(36)12-11-24(45-30-27(41)26(40)20(39)15-43-30)32(5,6)22(35)9-10-23(36)33(34,7)31(42)37(29,46-21)47-28/h18,20-31,39-42H,1,9-16H2,2-8H3
InChI Key WUUHXBURWLJGRL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H56O10
Molecular Weight 660.80 g/mol
Exact Mass 660.38734798 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [2-Hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9056 90.56%
Caco-2 - 0.8579 85.79%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7630 76.30%
OATP2B1 inhibitior - 0.7287 72.87%
OATP1B1 inhibitior + 0.8460 84.60%
OATP1B3 inhibitior + 0.9206 92.06%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5848 58.48%
P-glycoprotein inhibitior + 0.7233 72.33%
P-glycoprotein substrate + 0.5797 57.97%
CYP3A4 substrate + 0.7306 73.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8754 87.54%
CYP3A4 inhibition - 0.8054 80.54%
CYP2C9 inhibition - 0.6893 68.93%
CYP2C19 inhibition - 0.8334 83.34%
CYP2D6 inhibition - 0.9223 92.23%
CYP1A2 inhibition - 0.8196 81.96%
CYP2C8 inhibition + 0.7047 70.47%
CYP inhibitory promiscuity - 0.9257 92.57%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6140 61.40%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9199 91.99%
Skin irritation - 0.5186 51.86%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.5270 52.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6721 67.21%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6716 67.16%
skin sensitisation - 0.8436 84.36%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.5484 54.84%
Acute Oral Toxicity (c) III 0.4246 42.46%
Estrogen receptor binding + 0.6192 61.92%
Androgen receptor binding + 0.7571 75.71%
Thyroid receptor binding - 0.5851 58.51%
Glucocorticoid receptor binding + 0.6194 61.94%
Aromatase binding + 0.6874 68.74%
PPAR gamma + 0.7021 70.21%
Honey bee toxicity - 0.6135 61.35%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9895 98.95%

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 98.20% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.60% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 94.58% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.04% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.95% 96.77%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.73% 96.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.72% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.19% 91.24%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.60% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.23% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.97% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.67% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.10% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.03% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.49% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.30% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.68% 97.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.24% 91.07%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.02% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.86% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.53% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.37% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.58% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.54% 82.69%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.53% 92.86%
CHEMBL259 P32245 Melanocortin receptor 4 82.47% 95.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.27% 89.50%
CHEMBL325 Q13547 Histone deacetylase 1 81.96% 95.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.70% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 81.63% 92.50%

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.
Actaea racemosa
Actaea yunnanensis

Cross-Links

Top
PubChem 85320078
LOTUS LTS0234512
wikiData Q105313310