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Calothrixamide B

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 7e38a786-e342-4ca3-aee7-78357ff8bf57
Taxonomy Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids
IUPAC Name [(7S,8R,17R,18Z,20E)-22-[[(2S)-1-hydroxypropan-2-yl]amino]-7,17,21-trimethyl-22-oxodocosa-18,20-dien-8-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H54N2O4/c1-6-7-8-14-19-24(3)27(35-29(30)34)21-15-12-10-9-11-13-17-23(2)18-16-20-25(4)28(33)31-26(5)22-32/h16,18,20,23-24,26-27,32H,6-15,17,19,21-22H2,1-5H3,(H2,30,34)(H,31,33)/b18-16-,25-20+/t23-,24+,26+,27-/m1/s1
InChI Key WQPQQBBVOYDVPX-VBDFEYIOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C29H54N2O4
Molecular Weight 494.70 g/mol
Exact Mass 494.40835821 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 8.60
Atomic LogP (AlogP) 6.81
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 21

Synonyms

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CHEBI:210443
DTXSID801236343
(7S,8R,17R,18Z,20E)-22-{[(2S)-1-Hydroxypropan-2-yl]amino}-7,17,21-trimethyl-22-oxodocosa-18,20-dien-8-yl carbamate
[(7S,8R,17R,18Z,20E)-22-[[(2S)-1-hydroxypropan-2-yl]amino]-7,17,21-trimethyl-22-oxodocosa-18,20-dien-8-yl] carbamate

2D Structure

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2D Structure of Calothrixamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9259 92.59%
Caco-2 - 0.7601 76.01%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7879 78.79%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.8862 88.62%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7155 71.55%
P-glycoprotein inhibitior + 0.6894 68.94%
P-glycoprotein substrate + 0.6277 62.77%
CYP3A4 substrate + 0.6307 63.07%
CYP2C9 substrate - 0.6156 61.56%
CYP2D6 substrate - 0.8835 88.35%
CYP3A4 inhibition + 0.5884 58.84%
CYP2C9 inhibition - 0.8072 80.72%
CYP2C19 inhibition - 0.7019 70.19%
CYP2D6 inhibition - 0.7977 79.77%
CYP1A2 inhibition - 0.7394 73.94%
CYP2C8 inhibition - 0.7639 76.39%
CYP inhibitory promiscuity - 0.7944 79.44%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6190 61.90%
Eye corrosion - 0.9798 97.98%
Eye irritation - 0.9428 94.28%
Skin irritation - 0.8056 80.56%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6743 67.43%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.5122 51.22%
skin sensitisation - 0.8507 85.07%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.7333 73.33%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity + 0.6306 63.06%
Acute Oral Toxicity (c) III 0.6731 67.31%
Estrogen receptor binding + 0.6264 62.64%
Androgen receptor binding - 0.5516 55.16%
Thyroid receptor binding - 0.5394 53.94%
Glucocorticoid receptor binding + 0.6219 62.19%
Aromatase binding + 0.5371 53.71%
PPAR gamma - 0.5058 50.58%
Honey bee toxicity - 0.8898 88.98%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5990 59.90%
Fish aquatic toxicity + 0.9202 92.02%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.85% 97.29%
CHEMBL2581 P07339 Cathepsin D 97.63% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 97.38% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.80% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.75% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.71% 92.86%
CHEMBL2885 P07451 Carbonic anhydrase III 94.02% 87.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.25% 89.34%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.59% 91.81%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.50% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 90.31% 90.24%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.50% 92.88%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.45% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 88.27% 98.03%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.69% 95.71%
CHEMBL221 P23219 Cyclooxygenase-1 87.48% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.43% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.36% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.93% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.79% 94.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.77% 97.47%
CHEMBL2996 Q05655 Protein kinase C delta 86.73% 97.79%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.76% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.32% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.28% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.42% 97.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.38% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.80% 96.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.57% 96.61%
CHEMBL2514 O95665 Neurotensin receptor 2 82.20% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.01% 94.73%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.71% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.23% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.82% 91.24%
CHEMBL1977 P11473 Vitamin D receptor 80.78% 99.43%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.24% 90.71%

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 139590145
LOTUS LTS0040225
wikiData Q104246335