PlantaeDB Logo
Login Sign-up

[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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 15c8e60c-6f32-4fdd-b4b2-adeca3697a32
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives
IUPAC Name [(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H46O2/c1-18(2)7-8-19(3)24-11-12-25-23-10-9-21-17-22(30-20(4)29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-19,21-26H,9-17H2,1-6H3/b8-7+/t19-,21-,22-,23-,24+,25-,26-,27-,28-/m0/s1
InChI Key SAWMHXICEQYKKZ-XCTDCHHTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H46O2
Molecular Weight 414.70 g/mol
Exact Mass 414.349780706 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 8.60
Atomic LogP (AlogP) 7.43
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.5721 57.21%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5760 57.60%
OATP2B1 inhibitior - 0.7247 72.47%
OATP1B1 inhibitior + 0.8536 85.36%
OATP1B3 inhibitior + 0.9387 93.87%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8464 84.64%
P-glycoprotein inhibitior + 0.6086 60.86%
P-glycoprotein substrate - 0.7768 77.68%
CYP3A4 substrate + 0.7383 73.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.8770 87.70%
CYP2C9 inhibition - 0.9247 92.47%
CYP2C19 inhibition + 0.7413 74.13%
CYP2D6 inhibition - 0.9644 96.44%
CYP1A2 inhibition - 0.9075 90.75%
CYP2C8 inhibition - 0.7850 78.50%
CYP inhibitory promiscuity - 0.8921 89.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5205 52.05%
Eye corrosion - 0.9761 97.61%
Eye irritation - 0.9422 94.22%
Skin irritation + 0.6140 61.40%
Skin corrosion - 0.9814 98.14%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6463 64.63%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5993 59.93%
skin sensitisation + 0.6797 67.97%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.7492 74.92%
Acute Oral Toxicity (c) III 0.8000 80.00%
Estrogen receptor binding + 0.8326 83.26%
Androgen receptor binding + 0.7140 71.40%
Thyroid receptor binding - 0.4938 49.38%
Glucocorticoid receptor binding + 0.7042 70.42%
Aromatase binding - 0.5184 51.84%
PPAR gamma + 0.5790 57.90%
Honey bee toxicity - 0.5936 59.36%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.9950 99.50%

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 97.98% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.76% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.77% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.47% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 92.89% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.86% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.63% 82.69%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.56% 95.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.41% 96.38%
CHEMBL284 P27487 Dipeptidyl peptidase IV 90.34% 95.69%
CHEMBL237 P41145 Kappa opioid receptor 89.58% 98.10%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.07% 96.77%
CHEMBL236 P41143 Delta opioid receptor 88.73% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.71% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.35% 100.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.93% 85.30%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.40% 85.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.68% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.95% 96.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.85% 89.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.14% 92.86%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.07% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.25% 100.00%

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.
There are no matching plants.

Cross-Links

Top
PubChem 163188260
LOTUS LTS0193236
wikiData Q105249181