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(5S,9R,13S,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosan-16-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 2f696ddf-70f6-4895-bd5e-dc8bea8cce20
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Conanine-type alkaloids
IUPAC Name (5S,9R,13S,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosan-16-amine
SMILES (Canonical) CC1C2CCC3C2(CCC4C3CCC5C4(CCC(C5)N(C)C)C)CN1C
SMILES (Isomeric) CC1[C@H]2CCC3[C@@]2(CCC4C3CCC5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C
InChI InChI=1S/C24H42N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h16-22H,6-15H2,1-5H3/t16?,17?,18-,19?,20+,21?,22?,23-,24-/m0/s1
InChI Key ZUKZAQFFEBCYLE-UNMYTKLRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H42N2
Molecular Weight 358.60 g/mol
Exact Mass 358.334799348 g/mol
Topological Polar Surface Area (TPSA) 6.50 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.89
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5S,9R,13S,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosan-16-amine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9506 95.06%
Caco-2 + 0.5602 56.02%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.4158 41.58%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8652 86.52%
OATP1B3 inhibitior + 0.9485 94.85%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior + 0.6500 65.00%
BSEP inhibitior + 0.5597 55.97%
P-glycoprotein inhibitior - 0.7520 75.20%
P-glycoprotein substrate - 0.5761 57.61%
CYP3A4 substrate + 0.7353 73.53%
CYP2C9 substrate - 0.7713 77.13%
CYP2D6 substrate + 0.6201 62.01%
CYP3A4 inhibition - 0.8542 85.42%
CYP2C9 inhibition - 0.9397 93.97%
CYP2C19 inhibition - 0.8594 85.94%
CYP2D6 inhibition - 0.9069 90.69%
CYP1A2 inhibition - 0.9132 91.32%
CYP2C8 inhibition - 0.8452 84.52%
CYP inhibitory promiscuity - 0.7759 77.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6345 63.45%
Eye corrosion - 0.9346 93.46%
Eye irritation - 0.9158 91.58%
Skin irritation - 0.6806 68.06%
Skin corrosion + 0.5216 52.16%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5964 59.64%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5055 50.55%
skin sensitisation - 0.8359 83.59%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.9040 90.40%
Acute Oral Toxicity (c) III 0.6764 67.64%
Estrogen receptor binding + 0.8937 89.37%
Androgen receptor binding + 0.7482 74.82%
Thyroid receptor binding - 0.5328 53.28%
Glucocorticoid receptor binding + 0.6661 66.61%
Aromatase binding + 0.5413 54.13%
PPAR gamma - 0.5109 51.09%
Honey bee toxicity - 0.5747 57.47%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7700 77.00%
Fish aquatic toxicity + 0.9390 93.90%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.42% 96.09%
CHEMBL233 P35372 Mu opioid receptor 97.34% 97.93%
CHEMBL228 P31645 Serotonin transporter 95.25% 95.51%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.80% 97.25%
CHEMBL238 Q01959 Dopamine transporter 93.64% 95.88%
CHEMBL204 P00734 Thrombin 92.79% 96.01%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.53% 96.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.25% 95.58%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.95% 82.69%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 87.15% 98.46%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.57% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.06% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.04% 96.77%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.68% 91.03%
CHEMBL237 P41145 Kappa opioid receptor 84.63% 98.10%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.26% 90.71%
CHEMBL1871 P10275 Androgen Receptor 84.24% 96.43%
CHEMBL4072 P07858 Cathepsin B 83.94% 93.67%
CHEMBL274 P51681 C-C chemokine receptor type 5 83.36% 98.77%
CHEMBL261 P00915 Carbonic anhydrase I 83.14% 96.76%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 82.91% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.79% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.87% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.82% 95.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.34% 92.86%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.07% 98.99%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.67% 97.50%
CHEMBL3837 P07711 Cathepsin L 80.58% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.55% 97.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.21% 93.10%
CHEMBL5493 O15552 Free fatty acid receptor 2 80.14% 92.86%

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.
Holarrhena pubescens

Cross-Links

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PubChem 5316698
NPASS NPC15264