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Cycloposine

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 78a446d2-46c3-47bf-abe1-fa91dfbf7565
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)OC7C(C(C(C(O7)CO)O)O)O)C)NC1
SMILES (Isomeric) C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)NC1
InChI InChI=1S/C33H51NO7/c1-16-11-25-27(34-14-16)18(3)33(41-25)10-8-21-22-6-5-19-12-20(7-9-32(19,4)24(22)13-23(21)17(33)2)39-31-30(38)29(37)28(36)26(15-35)40-31/h5,16,18,20-22,24-31,34-38H,6-15H2,1-4H3/t16-,18+,20-,21-,22-,24-,25+,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1
InChI Key OSOOWXRUSUHLOX-PBFVMIKGSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C33H51NO7
Molecular Weight 573.80 g/mol
Exact Mass 573.36655297 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.83
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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23185-94-6
UNII-5ITA1WU19R
3-Glucosyl-11-deoxojervine
5ITA1WU19R
HSDB 3568
(2R,3R,4S,5S,6R)-2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
beta-D-Glucopyranoside, (3beta,23beta)-17,23-epoxyveratraman-3-yl
DEOXOPSEUDOJERVINE
CHEMBL1241233
C33H51NO7
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Cycloposine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4899 48.99%
Caco-2 - 0.8387 83.87%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6058 60.58%
OATP2B1 inhibitior - 0.7183 71.83%
OATP1B1 inhibitior + 0.8557 85.57%
OATP1B3 inhibitior + 0.9257 92.57%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.6315 63.15%
P-glycoprotein inhibitior + 0.6303 63.03%
P-glycoprotein substrate + 0.5492 54.92%
CYP3A4 substrate + 0.7172 71.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7842 78.42%
CYP3A4 inhibition - 0.9853 98.53%
CYP2C9 inhibition - 0.9206 92.06%
CYP2C19 inhibition - 0.9031 90.31%
CYP2D6 inhibition - 0.9350 93.50%
CYP1A2 inhibition - 0.8917 89.17%
CYP2C8 inhibition + 0.7252 72.52%
CYP inhibitory promiscuity - 0.8108 81.08%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4454 44.54%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9434 94.34%
Skin irritation - 0.6884 68.84%
Skin corrosion - 0.9240 92.40%
Ames mutagenesis - 0.8524 85.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7691 76.91%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8524 85.24%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8282 82.82%
Acute Oral Toxicity (c) III 0.6766 67.66%
Estrogen receptor binding + 0.6425 64.25%
Androgen receptor binding + 0.7266 72.66%
Thyroid receptor binding - 0.5969 59.69%
Glucocorticoid receptor binding + 0.5575 55.75%
Aromatase binding + 0.6517 65.17%
PPAR gamma + 0.5593 55.93%
Honey bee toxicity - 0.6518 65.18%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7827 78.27%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.93% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 97.62% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.41% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 97.04% 89.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.74% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 93.52% 97.79%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.37% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.07% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.75% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.15% 100.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.99% 86.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.77% 85.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.01% 94.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.89% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.48% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.47% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 83.84% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.36% 95.50%
CHEMBL1871 P10275 Androgen Receptor 83.02% 96.43%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.75% 97.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.40% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.32% 89.00%

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.
Albizia julibrissin
Veratrum californicum

Cross-Links

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PubChem 25078000
NPASS NPC297058
LOTUS LTS0190575
wikiData Q27262351