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Halstoctacosanolide A

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 4d3f9c48-1be0-47ad-ac84-1318b4c27282
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12+,16-14+,28-19-,29-23+,33-21+,34-24+
InChI Key GQHNSYURZJAIPC-IFGCVEQJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O12
Molecular Weight 845.10 g/mol
Exact Mass 844.53367786 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.91
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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CHEBI:80090
Q27149242
(3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione

2D Structure

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2D Structure of Halstoctacosanolide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5938 59.38%
Caco-2 - 0.8650 86.50%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7263 72.63%
OATP2B1 inhibitior - 0.7259 72.59%
OATP1B1 inhibitior + 0.8170 81.70%
OATP1B3 inhibitior + 0.8670 86.70%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9854 98.54%
P-glycoprotein inhibitior + 0.7503 75.03%
P-glycoprotein substrate + 0.8153 81.53%
CYP3A4 substrate + 0.7380 73.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8929 89.29%
CYP3A4 inhibition - 0.5339 53.39%
CYP2C9 inhibition - 0.9193 91.93%
CYP2C19 inhibition - 0.7769 77.69%
CYP2D6 inhibition - 0.9345 93.45%
CYP1A2 inhibition - 0.9346 93.46%
CYP2C8 inhibition + 0.7848 78.48%
CYP inhibitory promiscuity - 0.9845 98.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6747 67.47%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.5518 55.18%
Skin corrosion - 0.9253 92.53%
Ames mutagenesis - 0.6007 60.07%
Human Ether-a-go-go-Related Gene inhibition + 0.7969 79.69%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.6908 69.08%
skin sensitisation - 0.8419 84.19%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5246 52.46%
Acute Oral Toxicity (c) III 0.3964 39.64%
Estrogen receptor binding + 0.8341 83.41%
Androgen receptor binding + 0.7475 74.75%
Thyroid receptor binding + 0.6204 62.04%
Glucocorticoid receptor binding + 0.7795 77.95%
Aromatase binding + 0.5606 56.06%
PPAR gamma + 0.7980 79.80%
Honey bee toxicity - 0.6238 62.38%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9594 95.94%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.95% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.63% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.00% 97.25%
CHEMBL325 Q13547 Histone deacetylase 1 96.32% 95.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.17% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.77% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.45% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.19% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.83% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 93.42% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.00% 89.00%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 90.33% 95.52%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.32% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.09% 97.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.65% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 88.25% 90.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.33% 94.80%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.21% 91.07%
CHEMBL4801 P29466 Caspase-1 86.57% 96.85%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.45% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.81% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.77% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.42% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.29% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.21% 94.75%
CHEMBL1902 P62942 FK506-binding protein 1A 85.12% 97.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.97% 96.77%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.75% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.15% 96.95%
CHEMBL226 P30542 Adenosine A1 receptor 80.37% 95.93%
CHEMBL1871 P10275 Androgen Receptor 80.35% 96.43%

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 10259958
LOTUS LTS0166599
wikiData Q27149242