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Dolabelide 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 0ad71c49-4d69-48f4-b2a4-d57ad09bebcc
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(3S,4S,5R,8S,10R,12S,15Z,20R,22S)-10-acetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,12,20-trihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate
SMILES (Canonical) CCCC(CC(=CC(C(C)C1CC(CCCC=C(CCC(CC(CC(CCC(C(C(C(=O)O1)C)O)C)OC(=O)C)OC(=O)C)O)C)O)O)C)OC(=O)C
SMILES (Isomeric) CCC[C@H](C/C(=C/[C@H]([C@@H](C)[C@@H]1C[C@@H](CCC/C=C(\CC[C@@H](C[C@H](C[C@H](CC[C@H]([C@@H]([C@@H](C(=O)O1)C)O)C)OC(=O)C)OC(=O)C)O)/C)O)O)/C)OC(=O)C
InChI InChI=1S/C41H70O12/c1-10-13-35(50-30(7)42)20-26(3)21-38(47)28(5)39-23-33(45)15-12-11-14-25(2)16-18-34(46)22-37(52-32(9)44)24-36(51-31(8)43)19-17-27(4)40(48)29(6)41(49)53-39/h14,21,27-29,33-40,45-48H,10-13,15-20,22-24H2,1-9H3/b25-14-,26-21+/t27-,28-,29+,33-,34+,35-,36+,37-,38-,39+,40+/m1/s1
InChI Key SIVAYPPYFNNQTC-BQNLNMHYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H70O12
Molecular Weight 755.00 g/mol
Exact Mass 754.48672766 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.04
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Dolabelide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9599 95.99%
Caco-2 - 0.8542 85.42%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7674 76.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8616 86.16%
OATP1B3 inhibitior + 0.9438 94.38%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9255 92.55%
P-glycoprotein inhibitior + 0.7802 78.02%
P-glycoprotein substrate + 0.6710 67.10%
CYP3A4 substrate + 0.7124 71.24%
CYP2C9 substrate - 0.8265 82.65%
CYP2D6 substrate - 0.8716 87.16%
CYP3A4 inhibition + 0.7546 75.46%
CYP2C9 inhibition - 0.8807 88.07%
CYP2C19 inhibition + 0.5373 53.73%
CYP2D6 inhibition - 0.9080 90.80%
CYP1A2 inhibition - 0.8505 85.05%
CYP2C8 inhibition + 0.6672 66.72%
CYP inhibitory promiscuity - 0.9144 91.44%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8859 88.59%
Carcinogenicity (trinary) Non-required 0.7061 70.61%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9151 91.51%
Skin irritation - 0.6245 62.45%
Skin corrosion - 0.9542 95.42%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4551 45.51%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5092 50.92%
skin sensitisation - 0.8642 86.42%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.5503 55.03%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.4876 48.76%
Acute Oral Toxicity (c) II 0.3808 38.08%
Estrogen receptor binding + 0.8192 81.92%
Androgen receptor binding + 0.5701 57.01%
Thyroid receptor binding - 0.5894 58.94%
Glucocorticoid receptor binding + 0.7355 73.55%
Aromatase binding + 0.6373 63.73%
PPAR gamma + 0.7153 71.53%
Honey bee toxicity - 0.7182 71.82%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9845 98.45%

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 98.41% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 96.24% 94.80%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.19% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.23% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.15% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.37% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.24% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.94% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.62% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.53% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.29% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.24% 96.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.16% 96.77%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.47% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.29% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.79% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.69% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 86.36% 92.50%
CHEMBL4040 P28482 MAP kinase ERK2 86.04% 83.82%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.57% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.00% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.89% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.77% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.51% 96.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.81% 94.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.67% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.52% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.97% 92.62%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.73% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.86% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.50% 94.33%

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 101179266
LOTUS LTS0254737
wikiData Q105254086