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Attenol 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 861474fe-817b-4b9c-be30-aff6cff48506
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol
SMILES (Canonical) CC1CCC2(OC(C1O2)CC=CCCO)CCC(CC(CCCC=C)O)O
SMILES (Isomeric) C[C@@H]1CC[C@]2(O[C@@H]([C@@H]1O2)C/C=C\CCO)CC[C@@H](C[C@H](CCCC=C)O)O
InChI InChI=1S/C22H38O5/c1-3-4-6-9-18(24)16-19(25)12-14-22-13-11-17(2)21(27-22)20(26-22)10-7-5-8-15-23/h3,5,7,17-21,23-25H,1,4,6,8-16H2,2H3/b7-5-/t17-,18+,19+,20-,21-,22-/m1/s1
InChI Key YOCZDEFHAIBEAQ-YUFFJPHQSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C22H38O5
Molecular Weight 382.50 g/mol
Exact Mass 382.27192431 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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(3S,5S)-1-((1R,2R,5R,7R)-7-((Z)-5-hydroxypent-2-enyl)-2-methyl-6,8-dioxabicyclo(3.2.1)octan-5-yl)dec-9-ene-3,5-diol
(3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-Hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol
RefChem:916466

2D Structure

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2D Structure of Attenol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5706 57.06%
Caco-2 - 0.7523 75.23%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4701 47.01%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8773 87.73%
OATP1B3 inhibitior + 0.9383 93.83%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.6352 63.52%
BSEP inhibitior - 0.5705 57.05%
P-glycoprotein inhibitior - 0.7181 71.81%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6566 65.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8038 80.38%
CYP3A4 inhibition - 0.8933 89.33%
CYP2C9 inhibition - 0.8725 87.25%
CYP2C19 inhibition - 0.8651 86.51%
CYP2D6 inhibition - 0.9213 92.13%
CYP1A2 inhibition - 0.8539 85.39%
CYP2C8 inhibition - 0.6657 66.57%
CYP inhibitory promiscuity - 0.9492 94.92%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6719 67.19%
Eye corrosion - 0.9800 98.00%
Eye irritation - 0.9613 96.13%
Skin irritation - 0.7157 71.57%
Skin corrosion - 0.9361 93.61%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7263 72.63%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5657 56.57%
skin sensitisation - 0.8694 86.94%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.6550 65.50%
Acute Oral Toxicity (c) III 0.6156 61.56%
Estrogen receptor binding + 0.8121 81.21%
Androgen receptor binding - 0.4868 48.68%
Thyroid receptor binding + 0.5456 54.56%
Glucocorticoid receptor binding + 0.7534 75.34%
Aromatase binding + 0.7602 76.02%
PPAR gamma + 0.6332 63.32%
Honey bee toxicity - 0.7825 78.25%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.8273 82.73%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.04% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.06% 96.09%
CHEMBL233 P35372 Mu opioid receptor 93.47% 97.93%
CHEMBL237 P41145 Kappa opioid receptor 91.96% 98.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.36% 96.47%
CHEMBL321 P14780 Matrix metalloproteinase 9 91.14% 92.12%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.41% 94.66%
CHEMBL206 P03372 Estrogen receptor alpha 88.65% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.62% 97.09%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 88.43% 92.38%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.36% 96.61%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.09% 95.17%
CHEMBL242 Q92731 Estrogen receptor beta 87.14% 98.35%
CHEMBL1937 Q92769 Histone deacetylase 2 86.44% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.30% 95.50%
CHEMBL2581 P07339 Cathepsin D 86.01% 98.95%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.07% 98.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.89% 90.08%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.49% 98.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.34% 97.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.19% 98.75%
CHEMBL325 Q13547 Histone deacetylase 1 81.40% 95.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.74% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.34% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.33% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.19% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.16% 95.89%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.14% 92.32%
CHEMBL3785 Q8TDS4 Hydroxycarboxylic acid receptor 2 80.02% 94.05%

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 10643636
LOTUS LTS0203674
wikiData Q105351246