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Cyclomarin 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 72d5de1b-a6cd-46d1-85da-b0b7767ad9b3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,9S,12S,15S,18S,21S)-15-[(R)-hydroxy-[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-12-[(2R)-3-hydroxy-2-methylpropyl]-6-[(R)-methoxy(phenyl)methyl]-1,9-dimethyl-18-[(2R)-4-methylpent-3-en-2-yl]-21-(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H80N8O10/c1-15-55(11,12)63-28-38(37-23-19-20-24-40(37)63)46(65)44-52(70)57-39(27-33(8)29-64)49(67)56-35(10)48(66)61-45(47(73-14)36-21-17-16-18-22-36)53(71)58-42(32(6)7)54(72)62(13)41(26-31(4)5)50(68)59-43(51(69)60-44)34(9)25-30(2)3/h15-25,28,31-35,39,41-47,64-65H,1,26-27,29H2,2-14H3,(H,56,67)(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H,61,66)/t33-,34-,35+,39+,41+,42+,43+,44+,45+,46-,47-/m1/s1
InChI Key AHDUXXXZGSWYHF-IXGGKXOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C55H80N8O10
Molecular Weight 1013.30 g/mol
Exact Mass 1012.59974078 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 4.08
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Cyclomarin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9485 94.85%
Caco-2 - 0.8617 86.17%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4213 42.13%
OATP2B1 inhibitior + 0.5569 55.69%
OATP1B1 inhibitior + 0.8137 81.37%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.8847 88.47%
OCT2 inhibitior - 0.8899 88.99%
BSEP inhibitior + 0.9280 92.80%
P-glycoprotein inhibitior + 0.7479 74.79%
P-glycoprotein substrate + 0.8273 82.73%
CYP3A4 substrate + 0.7376 73.76%
CYP2C9 substrate - 0.7943 79.43%
CYP2D6 substrate - 0.8282 82.82%
CYP3A4 inhibition - 0.6832 68.32%
CYP2C9 inhibition - 0.7696 76.96%
CYP2C19 inhibition - 0.7102 71.02%
CYP2D6 inhibition - 0.8443 84.43%
CYP1A2 inhibition - 0.6938 69.38%
CYP2C8 inhibition + 0.7243 72.43%
CYP inhibitory promiscuity - 0.5631 56.31%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5818 58.18%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9039 90.39%
Skin irritation - 0.7662 76.62%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6817 68.17%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5038 50.38%
skin sensitisation - 0.8552 85.52%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8065 80.65%
Acute Oral Toxicity (c) III 0.5113 51.13%
Estrogen receptor binding + 0.8015 80.15%
Androgen receptor binding + 0.7357 73.57%
Thyroid receptor binding + 0.6317 63.17%
Glucocorticoid receptor binding + 0.7301 73.01%
Aromatase binding + 0.6219 62.19%
PPAR gamma + 0.7997 79.97%
Honey bee toxicity - 0.6984 69.84%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9571 95.71%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.81% 85.14%
CHEMBL2581 P07339 Cathepsin D 99.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.56% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.00% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.23% 90.08%
CHEMBL1949 P62937 Cyclophilin A 96.72% 98.57%
CHEMBL1937 Q92769 Histone deacetylase 2 96.50% 94.75%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.28% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.18% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.10% 97.25%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 92.39% 89.67%
CHEMBL3524 P56524 Histone deacetylase 4 90.40% 92.97%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.35% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.22% 94.08%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.13% 94.23%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.63% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.55% 96.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.03% 90.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.00% 89.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.64% 89.44%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.40% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.29% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.56% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.26% 99.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.19% 91.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.16% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.03% 97.64%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.84% 95.89%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.69% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 80.12% 94.73%

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 25220882
LOTUS LTS0267400
wikiData Q77505874