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Nostocyclamide

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 bdb705b4-0c91-4dee-9e8b-c7d0408eee61
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (4S,18R)-4,7-dimethyl-18-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H22N6O4S2/c1-8(2)14-20-24-12(7-32-20)16(27)22-9(3)19-26-15(10(4)30-19)18(29)21-5-13-23-11(6-31-13)17(28)25-14/h6-9,14H,5H2,1-4H3,(H,21,29)(H,22,27)(H,25,28)/t9-,14+/m0/s1
InChI Key CRISVSOALHAQCE-LKFCYVNXSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C20H22N6O4S2
Molecular Weight 474.60 g/mol
Exact Mass 474.11439555 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.76
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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NSC694347
CHEMBL2002878
CHEBI:177842
DTXSID701046905
NSC-694347
NCI60_033780
(4S,18R)-4,7-dimethyl-18-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

2D Structure

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2D Structure of Nostocyclamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9496 94.96%
Caco-2 - 0.7471 74.71%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5780 57.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8986 89.86%
OATP1B3 inhibitior + 0.9383 93.83%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6435 64.35%
P-glycoprotein inhibitior + 0.6511 65.11%
P-glycoprotein substrate + 0.5768 57.68%
CYP3A4 substrate + 0.5877 58.77%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.9053 90.53%
CYP3A4 inhibition - 0.9446 94.46%
CYP2C9 inhibition - 0.7359 73.59%
CYP2C19 inhibition - 0.7416 74.16%
CYP2D6 inhibition - 0.9314 93.14%
CYP1A2 inhibition - 0.5317 53.17%
CYP2C8 inhibition - 0.5665 56.65%
CYP inhibitory promiscuity - 0.8988 89.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8043 80.43%
Carcinogenicity (trinary) Non-required 0.6231 62.31%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9764 97.64%
Skin irritation - 0.7864 78.64%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis + 0.5130 51.30%
Human Ether-a-go-go-Related Gene inhibition - 0.3772 37.72%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8674 86.74%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7429 74.29%
Acute Oral Toxicity (c) III 0.6014 60.14%
Estrogen receptor binding + 0.5465 54.65%
Androgen receptor binding + 0.5754 57.54%
Thyroid receptor binding + 0.6716 67.16%
Glucocorticoid receptor binding + 0.6508 65.08%
Aromatase binding - 0.5236 52.36%
PPAR gamma + 0.6060 60.60%
Honey bee toxicity - 0.8357 83.57%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.6457 64.57%

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 93.45% 98.95%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 93.31% 88.84%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.74% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.55% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 91.89% 94.75%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.41% 93.10%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.61% 88.56%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 88.86% 86.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.35% 90.08%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.14% 97.53%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.54% 93.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.23% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 86.50% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.28% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.55% 96.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.97% 100.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 84.51% 95.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.86% 85.11%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.72% 83.10%
CHEMBL325 Q13547 Histone deacetylase 1 82.70% 95.92%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.09% 96.39%
CHEMBL1829 O15379 Histone deacetylase 3 81.86% 95.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.57% 93.65%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.48% 96.77%
CHEMBL3384 Q16512 Protein kinase N1 80.68% 80.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.52% 91.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.07% 98.05%

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 393060
LOTUS LTS0051946
wikiData Q77494255