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Cyclovirobuxine C

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 e6966360-66e5-472b-95d5-4d7d6222e194
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,3R,6S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H48N2O/c1-17(29(7)8)22-18(30)15-25(5)20-10-9-19-23(2,3)21(28-6)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h17-22,28,30H,9-16H2,1-8H3/t17-,18+,19-,20-,21-,22-,24+,25-,26+,27-/m0/s1
InChI Key IDOHCEDWHOEHNL-ZUDQDPCPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C27H48N2O
Molecular Weight 416.70 g/mol
Exact Mass 416.376664159 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.93
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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30276-35-8
(1S,3R,6S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
C10801
CHEBI:4032
SCHEMBL30948397
DTXSID10332026
AKOS032962090
NS00094637
Q27106289

2D Structure

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2D Structure of Cyclovirobuxine C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9756 97.56%
Caco-2 - 0.5859 58.59%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.6170 61.70%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.8909 89.09%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.6148 61.48%
P-glycoprotein inhibitior - 0.7706 77.06%
P-glycoprotein substrate - 0.6349 63.49%
CYP3A4 substrate + 0.6407 64.07%
CYP2C9 substrate - 0.8129 81.29%
CYP2D6 substrate + 0.5870 58.70%
CYP3A4 inhibition - 0.5846 58.46%
CYP2C9 inhibition - 0.6978 69.78%
CYP2C19 inhibition - 0.8049 80.49%
CYP2D6 inhibition - 0.8129 81.29%
CYP1A2 inhibition - 0.7641 76.41%
CYP2C8 inhibition - 0.7884 78.84%
CYP inhibitory promiscuity - 0.7969 79.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5865 58.65%
Eye corrosion - 0.9745 97.45%
Eye irritation - 0.9435 94.35%
Skin irritation - 0.6938 69.38%
Skin corrosion - 0.8098 80.98%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4380 43.80%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.7183 71.83%
skin sensitisation - 0.8100 81.00%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6959 69.59%
Acute Oral Toxicity (c) III 0.5632 56.32%
Estrogen receptor binding + 0.8771 87.71%
Androgen receptor binding + 0.7447 74.47%
Thyroid receptor binding + 0.6473 64.73%
Glucocorticoid receptor binding + 0.6868 68.68%
Aromatase binding + 0.7903 79.03%
PPAR gamma + 0.5522 55.22%
Honey bee toxicity - 0.7030 70.30%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8409 84.09%

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
CHEMBL284 P27487 Dipeptidyl peptidase IV 94.95% 95.69%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 94.69% 83.57%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.16% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.68% 95.58%
CHEMBL221 P23219 Cyclooxygenase-1 91.58% 90.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.39% 96.38%
CHEMBL237 P41145 Kappa opioid receptor 91.24% 98.10%
CHEMBL204 P00734 Thrombin 91.03% 96.01%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.98% 91.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.65% 92.88%
CHEMBL1914 P06276 Butyrylcholinesterase 90.35% 95.00%
CHEMBL3837 P07711 Cathepsin L 89.89% 96.61%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.30% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.00% 97.25%
CHEMBL268 P43235 Cathepsin K 88.71% 96.85%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.33% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.67% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.43% 92.86%
CHEMBL236 P41143 Delta opioid receptor 87.39% 99.35%
CHEMBL299 P17252 Protein kinase C alpha 87.26% 98.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.55% 95.89%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.19% 94.78%
CHEMBL233 P35372 Mu opioid receptor 83.27% 97.93%
CHEMBL2581 P07339 Cathepsin D 83.14% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 82.82% 97.79%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 82.82% 95.42%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.54% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.34% 100.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.73% 91.79%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.68% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.13% 96.61%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.09% 95.83%

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.
Buxus sempervirens

Cross-Links

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PubChem 442973
NPASS NPC42045
LOTUS LTS0154816
wikiData Q27106289