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Pachycladin 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 d846780b-248c-49a8-8dbf-5e930b06482e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [(1R,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H42O7/c1-8-9-20(30)33-26(7)13-18(29)21(14(2)3)22-23(26)19-12-15(4)17(28)10-11-25(6,24(22)31-19)32-16(5)27/h14,17-19,21-24,28-29H,4,8-13H2,1-3,5-7H3/t17-,18+,19+,21-,22+,23+,24+,25+,26+/m0/s1
InChI Key YXHDJJFBUUGCHE-XWJYJYPBSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C26H42O7
Molecular Weight 466.60 g/mol
Exact Mass 466.29305367 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.55
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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((1R,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo(6.6.1.02,7)pentadecan-3-yl) butanoate
[(1R,2S,3R,5R,6R,7R,8R,9R,12S)-9-acetyloxy-5,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate
RefChem:169437
CHEMBL1096780

2D Structure

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2D Structure of Pachycladin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9929 99.29%
Caco-2 - 0.7051 70.51%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7182 71.82%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8419 84.19%
OATP1B3 inhibitior + 0.8449 84.49%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.5757 57.57%
P-glycoprotein inhibitior - 0.5363 53.63%
P-glycoprotein substrate + 0.6166 61.66%
CYP3A4 substrate + 0.6730 67.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8400 84.00%
CYP3A4 inhibition + 0.7565 75.65%
CYP2C9 inhibition - 0.5888 58.88%
CYP2C19 inhibition - 0.6916 69.16%
CYP2D6 inhibition - 0.9362 93.62%
CYP1A2 inhibition - 0.7411 74.11%
CYP2C8 inhibition - 0.6366 63.66%
CYP inhibitory promiscuity - 0.8677 86.77%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6017 60.17%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9319 93.19%
Skin irritation + 0.5524 55.24%
Skin corrosion - 0.9190 91.90%
Ames mutagenesis - 0.7902 79.02%
Human Ether-a-go-go-Related Gene inhibition - 0.5469 54.69%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5163 51.63%
skin sensitisation - 0.7919 79.19%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5762 57.62%
Acute Oral Toxicity (c) I 0.3626 36.26%
Estrogen receptor binding + 0.8095 80.95%
Androgen receptor binding + 0.6116 61.16%
Thyroid receptor binding + 0.5979 59.79%
Glucocorticoid receptor binding + 0.7577 75.77%
Aromatase binding + 0.7336 73.36%
PPAR gamma + 0.6207 62.07%
Honey bee toxicity - 0.7736 77.36%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5255 52.55%
Fish aquatic toxicity + 0.9962 99.62%

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 98.50% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.46% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.98% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 96.16% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.84% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.43% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.72% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.81% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.49% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.90% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.80% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.83% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.39% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.42% 93.56%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.21% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.66% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.59% 92.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.19% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.73% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.59% 82.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.08% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.07% 97.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.46% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.23% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.70% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.02% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.53% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.18% 92.50%

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.
There are no matching plants.

Cross-Links

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PubChem 46833115
LOTUS LTS0102339
wikiData Q105367635