PlantaeDB Logo
Login Sign-up

Arenicolide 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

Top
Internal ID 690cdeec-6cc1-43db-bf80-0bab37b84589
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-7,8,18,24-tetrahydroxy-26-[(E,4S)-4-hydroxy-4-[3-[(1R,2S)-2-hydroxy-1-methoxypentyl]-2-methyloxiran-2-yl]but-1-enyl]-17,25-dimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H70O12/c1-10-15-35(48)41(53-8)43-44(6,56-43)38(49)20-14-19-37-42(54-9)40(51)31(5)27-30(4)23-25-34(47)36(52-7)18-13-16-28(2)26-29(3)22-24-33(46)32(45)17-11-12-21-39(50)55-37/h11-12,14,17,19,21-28,31-38,40-43,45-49,51H,10,13,15-16,18,20H2,1-9H3/b17-11+,19-14+,21-12+,24-22+,25-23+,29-26+,30-27+/t28?,31-,32-,33-,34-,35+,36-,37+,38+,40+,41-,42+,43?,44?/m1/s1
InChI Key XRUWJLVJXCQEIB-CVDPDGJXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C44H70O12
Molecular Weight 791.00 g/mol
Exact Mass 790.48672766 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.59
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Arenicolide B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9013 90.13%
Caco-2 - 0.8705 87.05%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5651 56.51%
OATP2B1 inhibitior - 0.7218 72.18%
OATP1B1 inhibitior + 0.8042 80.42%
OATP1B3 inhibitior + 0.9081 90.81%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9376 93.76%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.7459 74.59%
CYP3A4 substrate + 0.7069 70.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8908 89.08%
CYP3A4 inhibition - 0.7076 70.76%
CYP2C9 inhibition - 0.7436 74.36%
CYP2C19 inhibition - 0.6368 63.68%
CYP2D6 inhibition - 0.9195 91.95%
CYP1A2 inhibition - 0.8006 80.06%
CYP2C8 inhibition + 0.6623 66.23%
CYP inhibitory promiscuity - 0.9268 92.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9043 90.43%
Carcinogenicity (trinary) Non-required 0.5707 57.07%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9117 91.17%
Skin irritation - 0.5930 59.30%
Skin corrosion - 0.9126 91.26%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7589 75.89%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.6449 64.49%
skin sensitisation - 0.7715 77.15%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6872 68.72%
Acute Oral Toxicity (c) III 0.4994 49.94%
Estrogen receptor binding + 0.7953 79.53%
Androgen receptor binding + 0.6169 61.69%
Thyroid receptor binding + 0.5647 56.47%
Glucocorticoid receptor binding + 0.7090 70.90%
Aromatase binding - 0.5386 53.86%
PPAR gamma + 0.7639 76.39%
Honey bee toxicity - 0.6189 61.89%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.7328 73.28%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.48% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.85% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.87% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.78% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.26% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.88% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.89% 93.56%
CHEMBL1902 P62942 FK506-binding protein 1A 91.15% 97.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.83% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.57% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.40% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.03% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.12% 99.23%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.90% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.38% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.09% 92.94%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 85.05% 95.00%
CHEMBL1871 P10275 Androgen Receptor 84.80% 96.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.36% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.99% 83.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.20% 94.08%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.72% 94.23%
CHEMBL3401 O75469 Pregnane X receptor 82.70% 94.73%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.49% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.40% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.14% 99.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.80% 91.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.70% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.26% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.89% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.27% 100.00%

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 139587289
LOTUS LTS0235321
wikiData Q77562111