PlantaeDB Logo
Login Sign-up

[(3S,5R,8R,9R,10R,12R,13R,14R,16S,17R)-12,16-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 91cb2da9-1353-47d8-b48d-35379b9a1676
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,5R,8R,9R,10R,12R,13R,14R,16S,17R)-12,16-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H54O5/c1-19(2)11-10-14-32(9,36)27-22(35)18-31(8)26(27)21(34)17-24-29(6)15-13-25(37-20(3)33)28(4,5)23(29)12-16-30(24,31)7/h11,21-27,34-36H,10,12-18H2,1-9H3/t21-,22+,23+,24-,25+,26-,27+,29+,30-,31-,32+/m1/s1
InChI Key MRSADOKNVHEDAN-MMANWAKGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H54O5
Molecular Weight 518.80 g/mol
Exact Mass 518.39712482 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.04
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3S,5R,8R,9R,10R,12R,13R,14R,16S,17R)-12,16-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9882 98.82%
Caco-2 - 0.7137 71.37%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7560 75.60%
OATP2B1 inhibitior - 0.5692 56.92%
OATP1B1 inhibitior + 0.7740 77.40%
OATP1B3 inhibitior - 0.4371 43.71%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8478 84.78%
P-glycoprotein inhibitior + 0.6733 67.33%
P-glycoprotein substrate - 0.7668 76.68%
CYP3A4 substrate + 0.7276 72.76%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.8629 86.29%
CYP3A4 inhibition - 0.8249 82.49%
CYP2C9 inhibition - 0.7456 74.56%
CYP2C19 inhibition - 0.8254 82.54%
CYP2D6 inhibition - 0.9543 95.43%
CYP1A2 inhibition - 0.8798 87.98%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.7618 76.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6621 66.21%
Eye corrosion - 0.9948 99.48%
Eye irritation - 0.9346 93.46%
Skin irritation + 0.6423 64.23%
Skin corrosion - 0.9553 95.53%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4096 40.96%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7785 77.85%
skin sensitisation - 0.7325 73.25%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6668 66.68%
Acute Oral Toxicity (c) I 0.7761 77.61%
Estrogen receptor binding + 0.6624 66.24%
Androgen receptor binding + 0.7116 71.16%
Thyroid receptor binding + 0.5390 53.90%
Glucocorticoid receptor binding + 0.6447 64.47%
Aromatase binding + 0.8096 80.96%
PPAR gamma + 0.6673 66.73%
Honey bee toxicity - 0.5598 55.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9956 99.56%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.44% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.26% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.73% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.15% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.28% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.91% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.73% 85.31%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.99% 95.58%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.48% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.42% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.38% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.90% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.66% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.03% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.67% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.31% 86.33%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.03% 100.00%
CHEMBL5028 O14672 ADAM10 82.99% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 82.89% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.88% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.69% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.62% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.56% 89.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.32% 95.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.91% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.88% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 80.30% 95.00%

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.
Commiphora confusa

Cross-Links

Top
PubChem 11124152
LOTUS LTS0199242
wikiData Q105170890