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Astrogorgiadiol

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 a7b8fd3f-27a4-4463-93a1-f697856b7d85
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H44O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-26,28-29H,6-8,10,12-16H2,1-5H3/t20-,23+,24-,25+,26-,27-/m1/s1
InChI Key RAIDHOLJIAWOMY-DKQGWWAXSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C27H44O2
Molecular Weight 400.60 g/mol
Exact Mass 400.334130642 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.40
Atomic LogP (AlogP) 6.90
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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ASTROGORGIADIOL
(1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol
(8S,9R)-9,10-seco-1,3,5(10)-cholestatriene-3,9-diol
LMST03020242
CHEMBL517956
SCHEMBL4865385
CHEBI:187939
BDBM50358247

2D Structure

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2D Structure of Astrogorgiadiol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5456 54.56%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7723 77.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8836 88.36%
OATP1B3 inhibitior + 0.9175 91.75%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8191 81.91%
P-glycoprotein inhibitior - 0.4791 47.91%
P-glycoprotein substrate + 0.7268 72.68%
CYP3A4 substrate + 0.7202 72.02%
CYP2C9 substrate + 0.6667 66.67%
CYP2D6 substrate + 0.4510 45.10%
CYP3A4 inhibition - 0.8638 86.38%
CYP2C9 inhibition - 0.9239 92.39%
CYP2C19 inhibition - 0.8711 87.11%
CYP2D6 inhibition - 0.9507 95.07%
CYP1A2 inhibition + 0.7803 78.03%
CYP2C8 inhibition + 0.5738 57.38%
CYP inhibitory promiscuity - 0.5913 59.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.5712 57.12%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9752 97.52%
Skin irritation - 0.6163 61.63%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7569 75.69%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.5202 52.02%
skin sensitisation - 0.7223 72.23%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9454 94.54%
Acute Oral Toxicity (c) III 0.7683 76.83%
Estrogen receptor binding + 0.8696 86.96%
Androgen receptor binding + 0.8326 83.26%
Thyroid receptor binding + 0.7736 77.36%
Glucocorticoid receptor binding + 0.7325 73.25%
Aromatase binding + 0.6286 62.86%
PPAR gamma + 0.6448 64.48%
Honey bee toxicity - 0.8798 87.98%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9920 99.20%

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 98.90% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.70% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.85% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.48% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.37% 85.31%
CHEMBL240 Q12809 HERG 93.71% 89.76%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.24% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.92% 97.09%
CHEMBL242 Q92731 Estrogen receptor beta 91.08% 98.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.40% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.73% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 88.78% 93.18%
CHEMBL1937 Q92769 Histone deacetylase 2 88.74% 94.75%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.47% 97.23%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.38% 89.62%
CHEMBL226 P30542 Adenosine A1 receptor 87.91% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 87.18% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.02% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.03% 86.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.46% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.28% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 84.45% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.03% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.62% 89.00%
CHEMBL1907 P15144 Aminopeptidase N 82.78% 93.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.08% 100.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.91% 85.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.02% 93.99%

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 5283727
LOTUS LTS0192711
wikiData Q76294419