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

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Internal ID 70fc0449-98ef-47da-948a-f66a3b552ad0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3R,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-[(2R,3R)-1-methyl-3-propan-2-ylpyrrolidin-2-yl]propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILES (Canonical) CC(C)C1CCN(C1CC(C)C2CCC3C2(CCC4C3=CCC5C4(CCC(C5)N)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@H](C5)N)C)C
InChI InChI=1S/C30H52N2/c1-19(2)23-13-16-32(6)28(23)17-20(3)25-9-10-26-24-8-7-21-18-22(31)11-14-29(21,4)27(24)12-15-30(25,26)5/h8,19-23,25-28H,7,9-18,31H2,1-6H3/t20-,21+,22-,23-,25-,26+,27+,28-,29+,30-/m1/s1
InChI Key BYHARAFUWCUVQX-OZXADZOTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52N2
Molecular Weight 440.70 g/mol
Exact Mass 440.413049667 g/mol
Topological Polar Surface Area (TPSA) 29.30 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.90
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 (3R,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-[(2R,3R)-1-methyl-3-propan-2-ylpyrrolidin-2-yl]propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9814 98.14%
Caco-2 - 0.5183 51.83%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Lysosomes 0.5647 56.47%
OATP2B1 inhibitior - 0.7234 72.34%
OATP1B1 inhibitior + 0.9130 91.30%
OATP1B3 inhibitior + 0.9446 94.46%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.6884 68.84%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.7638 76.38%
CYP3A4 substrate + 0.6560 65.60%
CYP2C9 substrate - 0.8153 81.53%
CYP2D6 substrate + 0.5541 55.41%
CYP3A4 inhibition - 0.8894 88.94%
CYP2C9 inhibition - 0.8532 85.32%
CYP2C19 inhibition - 0.8776 87.76%
CYP2D6 inhibition - 0.8325 83.25%
CYP1A2 inhibition - 0.8520 85.20%
CYP2C8 inhibition - 0.8036 80.36%
CYP inhibitory promiscuity - 0.7889 78.89%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6196 61.96%
Eye corrosion - 0.9672 96.72%
Eye irritation - 0.9447 94.47%
Skin irritation - 0.7172 71.72%
Skin corrosion - 0.7404 74.04%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7634 76.34%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.5234 52.34%
skin sensitisation - 0.8062 80.62%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8318 83.18%
Acute Oral Toxicity (c) III 0.5881 58.81%
Estrogen receptor binding + 0.7635 76.35%
Androgen receptor binding + 0.5639 56.39%
Thyroid receptor binding + 0.6182 61.82%
Glucocorticoid receptor binding + 0.7006 70.06%
Aromatase binding - 0.5357 53.57%
PPAR gamma + 0.5191 51.91%
Honey bee toxicity - 0.7759 77.59%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9815 98.15%

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 99.56% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.97% 96.09%
CHEMBL3837 P07711 Cathepsin L 96.45% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 96.44% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.93% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.21% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.74% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.85% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.53% 92.86%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.44% 91.03%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 88.89% 95.34%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.42% 95.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.31% 96.38%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 88.22% 88.81%
CHEMBL268 P43235 Cathepsin K 87.91% 96.85%
CHEMBL238 Q01959 Dopamine transporter 85.87% 95.88%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.33% 92.50%
CHEMBL4208 P20618 Proteasome component C5 85.21% 90.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.89% 95.58%
CHEMBL1871 P10275 Androgen Receptor 84.68% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.65% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.62% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.29% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.60% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.21% 90.71%
CHEMBL4072 P07858 Cathepsin B 82.85% 93.67%
CHEMBL4581 P52732 Kinesin-like protein 1 82.58% 93.18%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.91% 90.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.28% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.90% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.71% 98.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.24% 89.62%

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 163034006
LOTUS LTS0218608
wikiData Q104949266