PlantaeDB Logo
Login Sign-up

[(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-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 9de79287-8236-4ab3-b5a8-e688d6cf236c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name [(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate
SMILES (Canonical) CC(C)CCCC(C)C1CCC2=C3C(CCC12C)C4(CCC(CC45C(C3OC(=O)C)O5)OC(=O)C)C
SMILES (Isomeric) C[C@H](CCCC(C)C)[C@H]1CCC2=C3[C@H](CC[C@]12C)[C@]4(CC[C@@H](C[C@]45[C@H]([C@H]3OC(=O)C)O5)OC(=O)C)C
InChI InChI=1S/C31H48O5/c1-18(2)9-8-10-19(3)23-11-12-24-26-25(14-15-29(23,24)6)30(7)16-13-22(34-20(4)32)17-31(30)28(36-31)27(26)35-21(5)33/h18-19,22-23,25,27-28H,8-17H2,1-7H3/t19-,22+,23-,25+,27+,28+,29-,30-,31+/m1/s1
InChI Key MUCPRTGNBQKRHP-MAJCZAPQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C31H48O5
Molecular Weight 500.70 g/mol
Exact Mass 500.35017463 g/mol
Topological Polar Surface Area (TPSA) 65.10 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.78
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1S,2R,5S,7R,9S,10S,15R,16R)-10-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9902 99.02%
Caco-2 - 0.5945 59.45%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7112 71.12%
OATP2B1 inhibitior - 0.7163 71.63%
OATP1B1 inhibitior + 0.8782 87.82%
OATP1B3 inhibitior + 0.8783 87.83%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8847 88.47%
P-glycoprotein inhibitior + 0.8141 81.41%
P-glycoprotein substrate + 0.5662 56.62%
CYP3A4 substrate + 0.7107 71.07%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.8231 82.31%
CYP2C9 inhibition - 0.6793 67.93%
CYP2C19 inhibition - 0.7840 78.40%
CYP2D6 inhibition - 0.9475 94.75%
CYP1A2 inhibition - 0.7100 71.00%
CYP2C8 inhibition + 0.4780 47.80%
CYP inhibitory promiscuity - 0.8202 82.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8903 89.03%
Skin irritation - 0.5376 53.76%
Skin corrosion - 0.9300 93.00%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3908 39.08%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.6550 65.50%
skin sensitisation - 0.7469 74.69%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6618 66.18%
Acute Oral Toxicity (c) III 0.5084 50.84%
Estrogen receptor binding + 0.8224 82.24%
Androgen receptor binding + 0.7537 75.37%
Thyroid receptor binding - 0.5433 54.33%
Glucocorticoid receptor binding + 0.8366 83.66%
Aromatase binding + 0.6759 67.59%
PPAR gamma + 0.6702 67.02%
Honey bee toxicity - 0.8042 80.42%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9967 99.67%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.09% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.43% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.06% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.60% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.38% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.87% 82.69%
CHEMBL237 P41145 Kappa opioid receptor 91.44% 98.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.33% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.59% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.27% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.16% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.92% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.89% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.49% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.65% 95.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.11% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.02% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.50% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.29% 99.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.26% 98.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.80% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.29% 91.19%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.27% 92.95%
CHEMBL3837 P07711 Cathepsin L 82.22% 96.61%

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 15249370
LOTUS LTS0241438
wikiData Q105172159