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Cardivin 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 9758acb5-ce23-41b0-8e70-5d941765568f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
IUPAC Name [(3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H36O9/c1-8-12(4)22(28)31-18-16-14(6)23(29)32-19(16)20(33-21(27)11(2)3)24(7,30)10-15(25)9-13(5)17(18)26/h11-13,15-16,18-20,25,30H,6,8-10H2,1-5,7H3/t12?,13-,15-,16-,18-,19+,20-,24-/m0/s1
InChI Key PQWUSRCSCCYNSK-FBXXSWLTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H36O9
Molecular Weight 468.50 g/mol
Exact Mass 468.23593272 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.72
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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CHEBI:65577
2,10-dihydroxy-5-oxo-6-[(2-methylbutyl)oxy]-9-(isobutyloxy)germacran-8,12-olide
(3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-[(2-methylpropanoyl)oxy]-2,5-dioxododecahydrocyclodeca[b]furan-4-yl 2-methylbutanoate
CHEMBL514281
Q27134033
[(3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate

2D Structure

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2D Structure of Cardivin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9457 94.57%
Caco-2 - 0.6888 68.88%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4619 46.19%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8508 85.08%
OATP1B3 inhibitior + 0.9150 91.50%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.4783 47.83%
P-glycoprotein inhibitior + 0.6570 65.70%
P-glycoprotein substrate - 0.5157 51.57%
CYP3A4 substrate + 0.6498 64.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8908 89.08%
CYP3A4 inhibition + 0.6078 60.78%
CYP2C9 inhibition - 0.7373 73.73%
CYP2C19 inhibition - 0.7476 74.76%
CYP2D6 inhibition - 0.9250 92.50%
CYP1A2 inhibition - 0.8227 82.27%
CYP2C8 inhibition - 0.5797 57.97%
CYP inhibitory promiscuity - 0.7276 72.76%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4693 46.93%
Eye corrosion - 0.9805 98.05%
Eye irritation - 0.8791 87.91%
Skin irritation - 0.5929 59.29%
Skin corrosion - 0.9061 90.61%
Ames mutagenesis - 0.6364 63.64%
Human Ether-a-go-go-Related Gene inhibition - 0.6054 60.54%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.6961 69.61%
skin sensitisation - 0.6676 66.76%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5549 55.49%
Acute Oral Toxicity (c) III 0.4703 47.03%
Estrogen receptor binding + 0.7884 78.84%
Androgen receptor binding + 0.6649 66.49%
Thyroid receptor binding + 0.5466 54.66%
Glucocorticoid receptor binding + 0.6797 67.97%
Aromatase binding + 0.6013 60.13%
PPAR gamma + 0.6230 62.30%
Honey bee toxicity - 0.6577 65.77%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9522 95.22%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.39% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 97.73% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.42% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.11% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 93.04% 97.79%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.93% 96.47%
CHEMBL299 P17252 Protein kinase C alpha 91.71% 98.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.64% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.64% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.87% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.05% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.20% 96.61%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.60% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.51% 95.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.43% 95.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.24% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.84% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.59% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.09% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.81% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.71% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.50% 96.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.47% 95.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.82% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.30% 91.07%

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.
Carpesium divaricatum

Cross-Links

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PubChem 21582599
LOTUS LTS0221628
wikiData Q27134033