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Caloncobalactone 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 0b0ffd78-87d5-4145-85af-45f3463f93c0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (1R,2S,5R,10S,12S,15R,16R,17S)-16-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-17-hydroxy-6,6,15-trimethyl-20-oxapentacyclo[10.6.2.01,15.02,12.05,10]icosane-7,19-dione
SMILES (Canonical) CC(CCC(C(C)(C)O)O)C1C(CC23C1(CCC4(C2CCC5C(C4)CCC(=O)C5(C)C)OC3=O)C)O
SMILES (Isomeric) C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1[C@H](C[C@]23[C@@]1(CC[C@]4([C@H]2CC[C@@H]5[C@H](C4)CCC(=O)C5(C)C)OC3=O)C)O
InChI InChI=1S/C30H48O6/c1-17(7-11-23(33)27(4,5)35)24-20(31)16-30-21-10-9-19-18(8-12-22(32)26(19,2)3)15-29(21,36-25(30)34)14-13-28(24,30)6/h17-21,23-24,31,33,35H,7-16H2,1-6H3/t17-,18+,19-,20+,21-,23+,24+,28-,29+,30+/m1/s1
InChI Key WOPFSKJVPXNLRO-UFBARVOKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O6
Molecular Weight 504.70 g/mol
Exact Mass 504.34508925 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.42
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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(1R,2S,5R,10S,12S,15R,16R,17S)-16-((2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl)-17-hydroxy-6,6,15-trimethyl-20-oxapentacyclo(10.6.2.01,15.02,12.05,10)icosane-7,19-dione
(1R,2S,5R,10S,12S,15R,16R,17S)-16-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-17-hydroxy-6,6,15-trimethyl-20-oxapentacyclo[10.6.2.01,15.02,12.05,10]icosane-7,19-dione
RefChem:123024
CHEMBL2035571

2D Structure

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2D Structure of Caloncobalactone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9430 94.30%
Caco-2 - 0.5869 58.69%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7818 78.18%
OATP2B1 inhibitior - 0.7109 71.09%
OATP1B1 inhibitior + 0.8690 86.90%
OATP1B3 inhibitior + 0.8982 89.82%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7568 75.68%
P-glycoprotein inhibitior - 0.5615 56.15%
P-glycoprotein substrate - 0.5125 51.25%
CYP3A4 substrate + 0.6890 68.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8435 84.35%
CYP3A4 inhibition - 0.5601 56.01%
CYP2C9 inhibition - 0.8356 83.56%
CYP2C19 inhibition - 0.7773 77.73%
CYP2D6 inhibition - 0.9613 96.13%
CYP1A2 inhibition - 0.8415 84.15%
CYP2C8 inhibition + 0.4436 44.36%
CYP inhibitory promiscuity - 0.9707 97.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6833 68.33%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9502 95.02%
Skin irritation + 0.5096 50.96%
Skin corrosion - 0.8925 89.25%
Ames mutagenesis - 0.6878 68.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4264 42.64%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5551 55.51%
skin sensitisation - 0.8464 84.64%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6943 69.43%
Acute Oral Toxicity (c) III 0.5194 51.94%
Estrogen receptor binding + 0.6036 60.36%
Androgen receptor binding + 0.7473 74.73%
Thyroid receptor binding + 0.6071 60.71%
Glucocorticoid receptor binding + 0.7510 75.10%
Aromatase binding + 0.7036 70.36%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7195 71.95%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9861 98.61%

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 99.24% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.11% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.88% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.44% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.98% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.06% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.48% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.33% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.72% 90.08%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.56% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.52% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 86.89% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 85.88% 97.79%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.77% 94.78%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.53% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.95% 95.56%
CHEMBL3820 P35557 Hexokinase type IV 83.10% 91.96%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.48% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.42% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.20% 90.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.74% 92.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.73% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.37% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.61% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.48% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.04% 96.90%

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.
Caloncoba glauca

Cross-Links

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PubChem 70690128
LOTUS LTS0219713
wikiData Q105309627