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Antarlide 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 c5109502-a437-4679-b655-dc1c58bb2f6c
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3E,5Z,7E,9Z,12R,13E,15E,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2S)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one
SMILES (Canonical) CC1CCC(CC(OC(=O)C(=CC=CC=CC=CCC(C(=CC=C1)C)O)C)C(C)C(C2=CC(=CC=C2)O)O)O
SMILES (Isomeric) C[C@@H]\1CC[C@@H](C[C@H](OC(=O)/C(=C/C=C\C=C\C=C/C[C@H](/C(=C/C=C1)/C)O)/C)[C@@H](C)[C@H](C2=CC(=CC=C2)O)O)O
InChI InChI=1S/C33H44O6/c1-23-13-11-15-24(2)30(36)18-10-8-6-5-7-9-14-25(3)33(38)39-31(22-29(35)20-19-23)26(4)32(37)27-16-12-17-28(34)21-27/h5-17,21,23,26,29-32,34-37H,18-20,22H2,1-4H3/b6-5+,9-7-,10-8-,13-11+,24-15+,25-14+/t23-,26+,29-,30+,31-,32+/m0/s1
InChI Key YNAQNPGWTKBAKU-KOGGCCBASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H44O6
Molecular Weight 536.70 g/mol
Exact Mass 536.31378912 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.02
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Antarlide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9812 98.12%
Caco-2 - 0.7765 77.65%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7559 75.59%
OATP2B1 inhibitior - 0.7166 71.66%
OATP1B1 inhibitior + 0.8334 83.34%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9616 96.16%
P-glycoprotein inhibitior + 0.7962 79.62%
P-glycoprotein substrate + 0.6890 68.90%
CYP3A4 substrate + 0.6799 67.99%
CYP2C9 substrate - 0.6085 60.85%
CYP2D6 substrate - 0.8518 85.18%
CYP3A4 inhibition + 0.5916 59.16%
CYP2C9 inhibition - 0.8606 86.06%
CYP2C19 inhibition - 0.5563 55.63%
CYP2D6 inhibition - 0.8979 89.79%
CYP1A2 inhibition - 0.6143 61.43%
CYP2C8 inhibition + 0.5628 56.28%
CYP inhibitory promiscuity - 0.8256 82.56%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8555 85.55%
Carcinogenicity (trinary) Non-required 0.6057 60.57%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9477 94.77%
Skin irritation - 0.5798 57.98%
Skin corrosion - 0.9298 92.98%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9057 90.57%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.5952 59.52%
skin sensitisation - 0.6938 69.38%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7602 76.02%
Acute Oral Toxicity (c) III 0.3653 36.53%
Estrogen receptor binding + 0.7427 74.27%
Androgen receptor binding - 0.5612 56.12%
Thyroid receptor binding + 0.5809 58.09%
Glucocorticoid receptor binding + 0.7590 75.90%
Aromatase binding - 0.5964 59.64%
PPAR gamma + 0.5642 56.42%
Honey bee toxicity - 0.6868 68.68%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9860 98.60%

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 95.71% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.65% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.82% 93.40%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.21% 91.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.84% 94.80%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.64% 99.15%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.90% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.67% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.34% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.06% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.11% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.57% 86.33%
CHEMBL2535 P11166 Glucose transporter 88.56% 98.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.30% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.30% 90.71%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.79% 99.18%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.69% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.57% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.65% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.88% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.65% 85.14%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.63% 97.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.73% 97.14%
CHEMBL4208 P20618 Proteasome component C5 82.54% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.23% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.69% 85.31%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.21% 91.07%
CHEMBL4581 P52732 Kinesin-like protein 1 80.56% 93.18%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139591475
LOTUS LTS0223737
wikiData Q105350850