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(4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-[(2S,3S)-1-methyl-3-propan-2-ylpyrrolidin-2-yl]propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-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

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Internal ID df849da1-79c3-406e-8329-1ae5b3d21a83
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-[(2S,3S)-1-methyl-3-propan-2-ylpyrrolidin-2-yl]propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine
SMILES (Canonical) CC(C)C1CCN(C1CC(C)C2CCC3C2(CCC4C3=CCC5C4(CC=CC5N)C)C)C
SMILES (Isomeric) C[C@H](C[C@H]1[C@@H](CCN1C)C(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC=C[C@H]5N)C)C
InChI InChI=1S/C30H50N2/c1-19(2)21-14-17-32(6)28(21)18-20(3)23-11-12-24-22-9-10-26-27(31)8-7-15-29(26,4)25(22)13-16-30(23,24)5/h7-9,19-21,23-28H,10-18,31H2,1-6H3/t20-,21+,23-,24+,25+,26+,27-,28+,29-,30-/m1/s1
InChI Key OWWFXCRBYSQOCJ-YFDCAPTISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50N2
Molecular Weight 438.70 g/mol
Exact Mass 438.397399603 g/mol
Topological Polar Surface Area (TPSA) 29.30 Ų
XlogP 7.10
Atomic LogP (AlogP) 6.67
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R,5R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-[(2S,3S)-1-methyl-3-propan-2-ylpyrrolidin-2-yl]propan-2-yl]-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-amine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9739 97.39%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.4261 42.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8978 89.78%
OATP1B3 inhibitior + 0.9428 94.28%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.7442 74.42%
P-glycoprotein inhibitior - 0.4599 45.99%
P-glycoprotein substrate + 0.7100 71.00%
CYP3A4 substrate + 0.6703 67.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4877 48.77%
CYP3A4 inhibition - 0.8744 87.44%
CYP2C9 inhibition - 0.8590 85.90%
CYP2C19 inhibition - 0.8851 88.51%
CYP2D6 inhibition - 0.8305 83.05%
CYP1A2 inhibition - 0.8463 84.63%
CYP2C8 inhibition - 0.6628 66.28%
CYP inhibitory promiscuity - 0.7464 74.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6155 61.55%
Eye corrosion - 0.9682 96.82%
Eye irritation - 0.9779 97.79%
Skin irritation - 0.7234 72.34%
Skin corrosion - 0.7457 74.57%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9135 91.35%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5752 57.52%
skin sensitisation - 0.8061 80.61%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9124 91.24%
Acute Oral Toxicity (c) III 0.5937 59.37%
Estrogen receptor binding + 0.7091 70.91%
Androgen receptor binding + 0.5681 56.81%
Thyroid receptor binding + 0.6771 67.71%
Glucocorticoid receptor binding + 0.7300 73.00%
Aromatase binding - 0.5414 54.14%
PPAR gamma + 0.5885 58.85%
Honey bee toxicity - 0.7578 75.78%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9858 98.58%

Targets

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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 99.58% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.14% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.24% 90.17%
CHEMBL4072 P07858 Cathepsin B 93.48% 93.67%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.53% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.48% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.66% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.45% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.24% 94.45%
CHEMBL1871 P10275 Androgen Receptor 90.09% 96.43%
CHEMBL2581 P07339 Cathepsin D 89.99% 98.95%
CHEMBL3837 P07711 Cathepsin L 89.94% 96.61%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.74% 92.86%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 86.84% 92.50%
CHEMBL1937 Q92769 Histone deacetylase 2 86.64% 94.75%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.17% 95.34%
CHEMBL4208 P20618 Proteasome component C5 86.08% 90.00%
CHEMBL4581 P52732 Kinesin-like protein 1 85.65% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.58% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.35% 91.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.28% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.50% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.48% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.38% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.98% 91.11%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.46% 90.24%
CHEMBL2885 P07451 Carbonic anhydrase III 81.96% 87.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.83% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.42% 86.33%
CHEMBL5646 Q6L5J4 FML2_HUMAN 80.14% 100.00%

Plants that contains it

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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

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PubChem 162997371
LOTUS LTS0198827
wikiData Q105202347