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Poecillastrin 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 76a7b501-5125-4baf-ae8b-962922c78577
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 2-hydroxy-2-[(3E,5E,9E,11E,22E,26E)-20,24,28,30-tetrahydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C79H131N3O20/c1-43(2)37-57(80-64(88)35-36-78(16,17)73(94)54(14)67(89)44(3)4)74(95)79(18,19)42-50(10)69(91)47(7)32-34-59(85)53(13)75(96)82-65(55(15)83)72-52(12)58(84)33-31-46(6)68(90)48(8)40-49(9)70(92)51(11)60(86)41-56-38-45(5)39-62(101-56)61(100-20)29-27-25-23-21-22-24-26-28-30-63(87)81-66(77(99)102-72)71(93)76(97)98/h23-31,35-36,40,42-45,47-48,51-62,65-72,74,83-86,89-93,95H,21-22,32-34,37-39,41H2,1-20H3,(H,80,88)(H,81,87)(H,82,96)(H,97,98)/b25-23+,26-24+,29-27+,30-28+,36-35+,46-31+,49-40+,50-42+
InChI Key BNLWXUCNIHFRCE-NOIUFOINSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C79H131N3O20
Molecular Weight 1442.90 g/mol
Exact Mass 1441.93259358 g/mol
Topological Polar Surface Area (TPSA) 389.00 Ų
XlogP 9.50
Atomic LogP (AlogP) 7.38
H-Bond Acceptor 19
H-Bond Donor 14
Rotatable Bonds 25

Synonyms

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CHEMBL376482

2D Structure

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2D Structure of Poecillastrin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5560 55.60%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6513 65.13%
OATP2B1 inhibitior - 0.8640 86.40%
OATP1B1 inhibitior + 0.7932 79.32%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.9755 97.55%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.8658 86.58%
CYP3A4 substrate + 0.7607 76.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8901 89.01%
CYP3A4 inhibition - 0.9460 94.60%
CYP2C9 inhibition - 0.8755 87.55%
CYP2C19 inhibition - 0.8959 89.59%
CYP2D6 inhibition - 0.9477 94.77%
CYP1A2 inhibition - 0.9197 91.97%
CYP2C8 inhibition + 0.8501 85.01%
CYP inhibitory promiscuity - 0.9517 95.17%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5710 57.10%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7380 73.80%
Skin corrosion - 0.9192 91.92%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7654 76.54%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5676 56.76%
skin sensitisation - 0.8391 83.91%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6771 67.71%
Acute Oral Toxicity (c) III 0.5514 55.14%
Estrogen receptor binding + 0.6885 68.85%
Androgen receptor binding + 0.7577 75.77%
Thyroid receptor binding + 0.7169 71.69%
Glucocorticoid receptor binding + 0.8124 81.24%
Aromatase binding + 0.6582 65.82%
PPAR gamma + 0.8307 83.07%
Honey bee toxicity - 0.5819 58.19%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity - 0.4711 47.11%

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
CHEMBL2581 P07339 Cathepsin D 99.65% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.54% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.18% 97.25%
CHEMBL3837 P07711 Cathepsin L 98.82% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 97.80% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.12% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 96.41% 97.21%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 95.87% 92.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.33% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.21% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.95% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 93.28% 97.79%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.96% 90.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.74% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.61% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.06% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.57% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.33% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.07% 94.45%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.66% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.10% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.07% 96.90%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.44% 94.66%
CHEMBL299 P17252 Protein kinase C alpha 88.11% 98.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.71% 97.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.62% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.50% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.33% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 86.18% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.70% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.14% 91.19%
CHEMBL5028 O14672 ADAM10 85.09% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.52% 96.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.97% 93.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.50% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.98% 91.07%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.03% 98.05%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.72% 96.00%

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.
There are no matching plants.

Cross-Links

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PubChem 16664609
LOTUS LTS0256379
wikiData Q104938878