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Chondropsin 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 8a46b03a-f5be-4ebe-86cb-52a65b799e55
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 4-[[(1S,32S,34R)-15-[carboxy(hydroxy)methyl]-24,28,30-trihydroxy-18-[2-hydroxy-1-[[(E)-3,7,11,13-tetrahydroxy-12-[[(E)-7-hydroxy-9-methoxy-4,4,6,8,8-pentamethyl-5,9-dioxonon-2-enoyl]amino]-2,6,8,10,14-pentamethylpentadec-8-enoyl]amino]propyl]-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-20-yl]oxy]-2-hydroxy-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C83H133N3O26/c1-43(2)68(94)66(84-63(92)35-36-82(15,16)75(100)54(13)76(101)83(17,18)81(108)109-19)72(98)50(9)40-48(7)69(95)45(4)31-33-58(88)52(11)77(102)86-65(55(14)87)74-53(12)61(111-64(93)42-60(90)78(103)104)34-32-46(5)70(96)47(6)39-49(8)71(97)51(10)59(89)41-57-38-44(3)37-56(110-57)29-27-25-23-21-20-22-24-26-28-30-62(91)85-67(80(107)112-74)73(99)79(105)106/h21,23-28,30,32,35-36,39-40,43-45,47,50-61,65-74,76,87-90,94-99,101H,20,22,29,31,33-34,37-38,41-42H2,1-19H3,(H,84,92)(H,85,91)(H,86,102)(H,103,104)(H,105,106)/b23-21?,26-24?,27-25?,30-28?,36-35+,46-32?,48-40+,49-39?/t44-,45?,47?,50?,51?,52?,53?,54?,55?,56-,57+,58?,59?,60?,61?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,76?/m1/s1
InChI Key XGMDDOZEJBZLGC-LYNPZQPKSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C83H133N3O26
Molecular Weight 1588.90 g/mol
Exact Mass 1587.91773136 g/mol
Topological Polar Surface Area (TPSA) 490.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 5.26
H-Bond Acceptor 24
H-Bond Donor 16
Rotatable Bonds 29

Synonyms

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RefChem:125782
(E)-9-(((E)-15-((1-((1S,3E,5E,9E,11E,22E,26E,32S,34R)-15-(carboxy(hydroxy)methyl)-20-(3-carboxy-3-hydroxypropanoyl)oxy-24,28,30-trihydroxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo(30.3.1)hexatriaconta-3,5,9,11,22,26-hexaen-18-yl)-2-hydroxypropyl)amino)-3,5,9,13-tetrahydroxy-2,6,8,10,14-pentamethyl-15-oxopentadec-7-en-4-yl)amino)-3-hydroxy-2,2,4,6,6-pentamethyl-5,9-dioxonon-7-enoic acid
4-(((1S,32S,34R)-15-(carboxy(hydroxy)methyl)-24,28,30-trihydroxy-18-(2-hydroxy-1-(((E)-3,7,11,13-tetrahydroxy-12-(((E)-7-hydroxy-9-methoxy-4,4,6,8,8-pentamethyl-5,9-dioxonon-2-enoyl)amino)-2,6,8,10,14-pentamethylpentadec-8-enoyl)amino)propyl)-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo(30.3.1)hexatriaconta-3,5,9,11,22,26-hexaen-20-yl)oxy)-2-hydroxy-4-oxobutanoic acid
XGMDDOZEJBZLGC-LYNPZQPKSA-N
NSC719165
NSC-719165

2D Structure

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2D Structure of Chondropsin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6210 62.10%
Caco-2 - 0.8584 85.84%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6818 68.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7871 78.71%
OATP1B3 inhibitior + 0.9194 91.94%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9803 98.03%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.8616 86.16%
CYP3A4 substrate + 0.7626 76.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8923 89.23%
CYP3A4 inhibition - 0.9241 92.41%
CYP2C9 inhibition - 0.8685 86.85%
CYP2C19 inhibition - 0.8864 88.64%
CYP2D6 inhibition - 0.9468 94.68%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.8571 85.71%
CYP inhibitory promiscuity - 0.9534 95.34%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5906 59.06%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7383 73.83%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7722 77.22%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5676 56.76%
skin sensitisation - 0.8372 83.72%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.8178 81.78%
Acute Oral Toxicity (c) III 0.5659 56.59%
Estrogen receptor binding + 0.6095 60.95%
Androgen receptor binding + 0.7674 76.74%
Thyroid receptor binding + 0.7594 75.94%
Glucocorticoid receptor binding + 0.8124 81.24%
Aromatase binding + 0.7218 72.18%
PPAR gamma + 0.8167 81.67%
Honey bee toxicity - 0.5926 59.26%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.4142 41.42%

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 99.56% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 98.91% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 98.43% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.17% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.90% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 95.72% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 95.25% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.09% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 94.96% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.06% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.03% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.11% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.05% 90.08%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.96% 92.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.96% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.03% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.79% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.13% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.81% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.67% 91.07%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 90.63% 97.53%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.29% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 90.25% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.23% 99.23%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 90.09% 94.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.20% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 87.76% 94.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.50% 89.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.04% 94.45%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.88% 90.93%
CHEMBL3776 Q14790 Caspase-8 84.19% 97.06%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.09% 96.90%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.62% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 82.68% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.50% 88.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.50% 97.14%
CHEMBL5028 O14672 ADAM10 82.46% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.16% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.94% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.26% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 20704455
LOTUS LTS0156314
wikiData Q105327671