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Glycocinnasperimicin D

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 57e62558-c95d-4e59-9828-b869e109f8e8
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid amides
IUPAC Name (E)-N-[3-(4-aminobutylamino)propyl]-3-[4-[5-[[3-(carbamoylamino)-4,5-dihydroxyoxan-2-yl]carbamoylamino]-3-(diaminomethylideneamino)-4-hydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enamide
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC=C(C=C2)C=CC(=O)NCCCNCCCCN)N=C(N)N)O)NC(=O)NC3C(C(C(CO3)O)O)NC(=O)N
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=CC=C(C=C2)/C=C/C(=O)NCCCNCCCCN)N=C(N)N)O)NC(=O)NC3C(C(C(CO3)O)O)NC(=O)N
InChI InChI=1S/C30H50N10O9/c1-16-21(39-30(46)40-26-22(38-29(34)45)24(43)19(41)15-47-26)25(44)23(37-28(32)33)27(48-16)49-18-8-5-17(6-9-18)7-10-20(42)36-14-4-13-35-12-3-2-11-31/h5-10,16,19,21-27,35,41,43-44H,2-4,11-15,31H2,1H3,(H,36,42)(H4,32,33,37)(H3,34,38,45)(H2,39,40,46)/b10-7+
InChI Key RUNVIIGXALSBTN-JXMROGBWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50N10O9
Molecular Weight 694.80 g/mol
Exact Mass 694.37622321 g/mol
Topological Polar Surface Area (TPSA) 316.00 Ų
XlogP -4.00
Atomic LogP (AlogP) -3.56
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 16

Synonyms

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99260-73-8
Glycocinnasperimicin-D
(E)-N-[3-(4-aminobutylamino)propyl]-3-[4-[5-[[3-(carbamoylamino)-4,5-dihydroxyoxan-2-yl]carbamoylamino]-3-(diaminomethylideneamino)-4-hydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enamide
(E)-N-(3-(4-aminobutylamino)propyl)-3-(4-(5-((3-(carbamoylamino)-4,5-dihydroxyoxan-2-yl)carbamoylamino)-3-(diaminomethylideneamino)-4-hydroxy-6-methyloxan-2-yl)oxyphenyl)prop-2-enamide
RefChem:143905
Glycocinnaspermicidin D
CHEBI:222591
2-Propenamide, N-(3-((4-aminobutyl)amino)propyl)-3-(4-((4-((((2-((aminocarbonyl)amino)-2-deoxy-beta-D-xylopyranosyl)amino)carbonyl)amino)-2-((aminoiminomethyl)amino)-2,4,6-trideoxy-alpha-D-glucopyranosyl)oxy)phenyl)-, (E)-
2-Propenamide, N-(3-((4-aminobutyl)amino)propyl)-3-(4-((4-((((2-((aminocarbonyl)amino)-2-deoxy-beta-D-xyloxypyranosyl)amino)carbonyl)amino)-2-((aminoiminomethyl)amino)-2,4,6-trideoxy-alpha-D-glucopyranosyl)oxy)phenyl)-, (E)-

2D Structure

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2D Structure of Glycocinnasperimicin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6771 67.71%
Caco-2 - 0.8687 86.87%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5640 56.40%
OATP2B1 inhibitior - 0.5665 56.65%
OATP1B1 inhibitior + 0.8561 85.61%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8188 81.88%
P-glycoprotein inhibitior + 0.7221 72.21%
P-glycoprotein substrate + 0.8144 81.44%
CYP3A4 substrate + 0.6949 69.49%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.8412 84.12%
CYP3A4 inhibition - 0.9313 93.13%
CYP2C9 inhibition - 0.9025 90.25%
CYP2C19 inhibition - 0.8802 88.02%
CYP2D6 inhibition - 0.8980 89.80%
CYP1A2 inhibition - 0.8608 86.08%
CYP2C8 inhibition + 0.7049 70.49%
CYP inhibitory promiscuity - 0.9739 97.39%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6092 60.92%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9197 91.97%
Skin irritation - 0.7618 76.18%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3992 39.92%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.6822 68.22%
skin sensitisation - 0.8258 82.58%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.9711 97.11%
Acute Oral Toxicity (c) III 0.5998 59.98%
Estrogen receptor binding + 0.8081 80.81%
Androgen receptor binding + 0.6477 64.77%
Thyroid receptor binding + 0.5201 52.01%
Glucocorticoid receptor binding + 0.6312 63.12%
Aromatase binding + 0.6339 63.39%
PPAR gamma + 0.7334 73.34%
Honey bee toxicity - 0.7499 74.99%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.5662 56.62%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.39% 96.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 98.77% 90.24%
CHEMBL2581 P07339 Cathepsin D 96.70% 98.95%
CHEMBL2039 P27338 Monoamine oxidase B 96.52% 92.51%
CHEMBL4208 P20618 Proteasome component C5 95.48% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.39% 96.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.98% 85.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.08% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.02% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.74% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.40% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.25% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.26% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.21% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.83% 95.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.43% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 85.51% 94.73%
CHEMBL255 P29275 Adenosine A2b receptor 85.38% 98.59%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.82% 89.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.73% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 84.27% 90.17%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 83.93% 88.00%
CHEMBL5028 O14672 ADAM10 83.27% 97.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.10% 97.53%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.02% 92.32%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.10% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.65% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.25% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.38% 94.33%

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 6438826
LOTUS LTS0164798
wikiData Q105245707