PlantaeDB Logo
Login Sign-up

(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-N-(3-phenylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine

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 47b4b834-d85f-4e36-8f85-c3197166501d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
IUPAC Name (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-N-(3-phenylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H54N2/c1-24(34(4)5)29-16-17-30-28-15-14-26-23-27(35(6)22-10-13-25-11-8-7-9-12-25)18-20-32(26,2)31(28)19-21-33(29,30)3/h7-9,11-12,24,26-31H,10,13-23H2,1-6H3/t24-,26-,27-,28-,29+,30-,31-,32-,33+/m0/s1
InChI Key KGAYDDPUTKXMLL-SGZSBSDDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H54N2
Molecular Weight 478.80 g/mol
Exact Mass 478.428699731 g/mol
Topological Polar Surface Area (TPSA) 6.50 Ų
XlogP 8.90
Atomic LogP (AlogP) 7.53
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-N-(3-phenylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9700 97.00%
Caco-2 - 0.6023 60.23%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4791 47.91%
OATP2B1 inhibitior - 0.5739 57.39%
OATP1B1 inhibitior + 0.8195 81.95%
OATP1B3 inhibitior + 0.9461 94.61%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior + 0.7250 72.50%
BSEP inhibitior + 0.8995 89.95%
P-glycoprotein inhibitior + 0.6974 69.74%
P-glycoprotein substrate + 0.6962 69.62%
CYP3A4 substrate + 0.7403 74.03%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate + 0.7280 72.80%
CYP3A4 inhibition - 0.8064 80.64%
CYP2C9 inhibition - 0.9081 90.81%
CYP2C19 inhibition - 0.7024 70.24%
CYP2D6 inhibition - 0.6482 64.82%
CYP1A2 inhibition - 0.7708 77.08%
CYP2C8 inhibition + 0.5115 51.15%
CYP inhibitory promiscuity - 0.6923 69.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6405 64.05%
Eye corrosion - 0.9773 97.73%
Eye irritation - 0.9674 96.74%
Skin irritation - 0.6659 66.59%
Skin corrosion - 0.5000 50.00%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7782 77.82%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5004 50.04%
skin sensitisation - 0.7686 76.86%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.9427 94.27%
Acute Oral Toxicity (c) III 0.6823 68.23%
Estrogen receptor binding + 0.7953 79.53%
Androgen receptor binding + 0.8119 81.19%
Thyroid receptor binding + 0.5674 56.74%
Glucocorticoid receptor binding + 0.6278 62.78%
Aromatase binding + 0.5814 58.14%
PPAR gamma + 0.5746 57.46%
Honey bee toxicity - 0.7360 73.60%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9889 98.89%

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 98.83% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.88% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.58% 94.62%
CHEMBL240 Q12809 HERG 94.91% 89.76%
CHEMBL226 P30542 Adenosine A1 receptor 93.51% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.95% 97.25%
CHEMBL233 P35372 Mu opioid receptor 91.09% 97.93%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.98% 93.99%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.79% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 89.78% 98.10%
CHEMBL221 P23219 Cyclooxygenase-1 89.36% 90.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.04% 85.31%
CHEMBL1914 P06276 Butyrylcholinesterase 88.91% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.65% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.55% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.87% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.26% 82.69%
CHEMBL5805 Q9NR97 Toll-like receptor 8 85.00% 96.25%
CHEMBL2996 Q05655 Protein kinase C delta 83.96% 97.79%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.43% 96.37%
CHEMBL5028 O14672 ADAM10 83.29% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.14% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.36% 100.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.61% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.22% 97.14%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.14% 95.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.47% 95.89%

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.
Sarcococca saligna

Cross-Links

Top
PubChem 10457807
LOTUS LTS0016788
wikiData Q105140663