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Segetalin A

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 ffa79696-692f-4c1b-b48b-9cb48a33e21c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILES (Canonical) CC1C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(C)C
SMILES (Isomeric) C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(C)C
InChI InChI=1S/C31H43N7O6/c1-16(2)25-30(43)35-22(13-19-14-32-21-10-7-6-9-20(19)21)28(41)34-18(5)27(40)33-15-24(39)36-26(17(3)4)31(44)38-12-8-11-23(38)29(42)37-25/h6-7,9-10,14,16-18,22-23,25-26,32H,8,11-13,15H2,1-5H3,(H,33,40)(H,34,41)(H,35,43)(H,36,39)(H,37,42)/t18-,22-,23-,25-,26-/m0/s1
InChI Key YVUZOKYOUUCVBV-WJTDBPPMSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C31H43N7O6
Molecular Weight 609.70 g/mol
Exact Mass 609.32748212 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.10
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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161875-97-4
(3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
DTXSID10440594
(3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo(16.3.0)henicosane-2,5,8,11,14,17-hexone
RefChem:182236
DTXCID10391416
Segetalin A Trifluoroacetic Acid Salt
Segetalin-A
SCHEMBL151176
CHEMBL378333
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Segetalin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8628 86.28%
Caco-2 - 0.8519 85.19%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5325 53.25%
OATP2B1 inhibitior - 0.5761 57.61%
OATP1B1 inhibitior + 0.8703 87.03%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.7668 76.68%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6824 68.24%
P-glycoprotein inhibitior + 0.7504 75.04%
P-glycoprotein substrate + 0.8301 83.01%
CYP3A4 substrate + 0.6883 68.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8112 81.12%
CYP3A4 inhibition - 0.8317 83.17%
CYP2C9 inhibition - 0.7869 78.69%
CYP2C19 inhibition - 0.7305 73.05%
CYP2D6 inhibition - 0.9423 94.23%
CYP1A2 inhibition - 0.8447 84.47%
CYP2C8 inhibition - 0.5867 58.67%
CYP inhibitory promiscuity - 0.7720 77.20%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6679 66.79%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9463 94.63%
Skin irritation - 0.8002 80.02%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.6708 67.08%
Human Ether-a-go-go-Related Gene inhibition + 0.6899 68.99%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.6091 60.91%
skin sensitisation - 0.9051 90.51%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.5658 56.58%
Acute Oral Toxicity (c) III 0.6580 65.80%
Estrogen receptor binding + 0.7537 75.37%
Androgen receptor binding - 0.5702 57.02%
Thyroid receptor binding + 0.6165 61.65%
Glucocorticoid receptor binding + 0.6941 69.41%
Aromatase binding + 0.5801 58.01%
PPAR gamma + 0.7558 75.58%
Honey bee toxicity - 0.8057 80.57%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.5083 50.83%

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
CHEMBL2581 P07339 Cathepsin D 99.42% 98.95%
CHEMBL333 P08253 Matrix metalloproteinase-2 98.89% 96.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.72% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.82% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 97.35% 92.97%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.88% 88.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.42% 85.14%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 95.00% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.90% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.57% 95.56%
CHEMBL321 P14780 Matrix metalloproteinase 9 93.66% 92.12%
CHEMBL1937 Q92769 Histone deacetylase 2 93.26% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.75% 97.25%
CHEMBL228 P31645 Serotonin transporter 92.56% 95.51%
CHEMBL1902 P62942 FK506-binding protein 1A 91.74% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.93% 97.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.20% 99.18%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 90.18% 96.39%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.13% 95.89%
CHEMBL1949 P62937 Cyclophilin A 88.76% 98.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.72% 89.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 87.39% 91.43%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.72% 95.83%
CHEMBL1951 P21397 Monoamine oxidase A 86.34% 91.49%
CHEMBL255 P29275 Adenosine A2b receptor 86.13% 98.59%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.79% 83.10%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 85.79% 96.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.37% 93.03%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 84.68% 99.09%
CHEMBL1978 P11511 Cytochrome P450 19A1 84.45% 91.76%
CHEMBL2443 P49862 Kallikrein 7 84.00% 94.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.75% 95.56%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 82.88% 97.50%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.88% 92.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.79% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.60% 95.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.38% 93.99%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.12% 94.66%

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.
Gypsophila vaccaria

Cross-Links

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PubChem 10483858
NPASS NPC213629