PlantaeDB Logo
Login Sign-up

CID 23305162

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

Top
Internal ID d29ab03b-68d7-410f-a906-06b6fbde4ab0
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21,25-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate
SMILES (Canonical) CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)O)O)C(C)O
SMILES (Isomeric) CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C\C([C@@]1(O2)O)(C)C)O)(C)C)O)O)[C@@H](C)O
InChI InChI=1S/C45H66O16/c1-9-10-11-12-13-14-37(49)59-41-29(21-39(51)56-8)20-32-24-35(27(2)46)58-40(52)23-30(47)22-33-25-36(48)43(5,6)44(53,60-33)26-34-18-28(19-38(50)55-7)17-31(57-34)15-16-42(3,4)45(41,54)61-32/h11-16,19,21,27,30-36,41,46-48,53-54H,9-10,17-18,20,22-26H2,1-8H3/b12-11+,14-13+,16-15-,28-19+,29-21+/t27-,30-,31+,32+,33-,34+,35-,36+,41+,44+,45-/m1/s1
InChI Key LIPGUSBNMQRYNL-FCQXOBHRSA-N
Popularity 13 references in papers

Physical and Chemical Properties

Top
Molecular Formula C45H66O16
Molecular Weight 863.00 g/mol
Exact Mass 862.43508601 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.71
H-Bond Acceptor 16
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

Top
(+)-bryostatin 2
DTXSID101316601
AKOS025142065
PD069494

2D Structure

Top
2D Structure of CID 23305162

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9013 90.13%
Caco-2 - 0.8603 86.03%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7119 71.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8002 80.02%
OATP1B3 inhibitior + 0.8412 84.12%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9823 98.23%
P-glycoprotein inhibitior + 0.7670 76.70%
P-glycoprotein substrate + 0.7773 77.73%
CYP3A4 substrate + 0.7354 73.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8921 89.21%
CYP3A4 inhibition - 0.6722 67.22%
CYP2C9 inhibition - 0.8587 85.87%
CYP2C19 inhibition - 0.8400 84.00%
CYP2D6 inhibition - 0.9105 91.05%
CYP1A2 inhibition - 0.9460 94.60%
CYP2C8 inhibition + 0.7421 74.21%
CYP inhibitory promiscuity - 0.9068 90.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6494 64.94%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9091 90.91%
Skin irritation - 0.6233 62.33%
Skin corrosion - 0.9241 92.41%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7417 74.17%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8212 82.12%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6720 67.20%
Acute Oral Toxicity (c) III 0.4575 45.75%
Estrogen receptor binding + 0.7890 78.90%
Androgen receptor binding + 0.7507 75.07%
Thyroid receptor binding + 0.6193 61.93%
Glucocorticoid receptor binding + 0.7847 78.47%
Aromatase binding + 0.5344 53.44%
PPAR gamma + 0.7746 77.46%
Honey bee toxicity - 0.6409 64.09%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5749 57.49%
Fish aquatic toxicity + 0.9265 92.65%

Targets

Top

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
CHEMBL299 P17252 Protein kinase C alpha 98.75% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.57% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 97.88% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.83% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.76% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 95.34% 90.17%
CHEMBL2581 P07339 Cathepsin D 93.44% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 89.90% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.87% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.70% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.40% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.26% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.04% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 88.10% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.94% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.40% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.95% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.72% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.08% 95.56%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 86.00% 99.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.42% 92.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.86% 96.90%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.68% 95.71%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.40% 80.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.23% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.26% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.30% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.64% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.07% 96.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.07% 96.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.22% 96.47%
CHEMBL4208 P20618 Proteasome component C5 80.01% 90.00%

Plants that contains it

Top
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

Top
PubChem 23305162
LOTUS LTS0194282
wikiData Q104393907