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Peyssonol 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 50aca7dd-7ed8-4a7f-b5d8-fa5d2d0e16de
Taxonomy Benzenoids > Phenols > Benzenediols > Hydroquinones
IUPAC Name methyl 2-[4-[[(8aR)-5,6,8a-trimethyl-2-methylidene-1,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H32O4/c1-14-8-9-24(4)19(16(14)3)7-6-15(2)20(24)10-17-11-22(26)18(12-21(17)25)13-23(27)28-5/h11-12,14,20,25-26H,2,6-10,13H2,1,3-5H3/t14?,20?,24-/m0/s1
InChI Key SIFBYOROOILJHS-DQUWJENYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C24H32O4
Molecular Weight 384.50 g/mol
Exact Mass 384.23005950 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.07
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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156848-68-9
methyl 2-[4-[[(8aR)-5,6,8a-trimethyl-2-methylidene-1,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]acetate
methyl 2-(4-(((8aR)-5,6,8a-trimethyl-2-methylidene-1,3,4,6,7,8-hexahydronaphthalen-1-yl)methyl)-2,5-dihydroxyphenyl)acetate
RefChem:172206
methyl 2-(4-((5,6,8a-trimethyl-2-methylidene-1,3,4,6,7,8-hexahydronaphthalen-1-yl)methyl)-2,5-dihydroxyphenyl)acetate
DTXSID20935542
2,5-Dihydroxy-4-((1,2,3,4,6,7,8,8a-octahydro-5,6,8a-trimethyl-2-methylene-1-naphthylenyl)methyl)benzene acetic acid, methyl ester
2,5-Dihydroxy-4-[(1,2,3,4,6,7,8,8a-octahydro-5,6,8a-trimethyl-2-methylene-1- naphthylenyl)methyl]benzene acetic acid, methyl ester
Methyl (2,5-dihydroxy-4-{[(8aR)-5,6,8a-trimethyl-2-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]methyl}phenyl)acetate
Methyl {2,5-dihydroxy-4-[(5,6,8a-trimethyl-2-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)methyl]phenyl}acetate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Peyssonol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9939 99.39%
Caco-2 + 0.6575 65.75%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.8592 85.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8429 84.29%
OATP1B3 inhibitior - 0.3896 38.96%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8899 88.99%
P-glycoprotein inhibitior - 0.5509 55.09%
P-glycoprotein substrate - 0.6673 66.73%
CYP3A4 substrate + 0.6468 64.68%
CYP2C9 substrate + 0.6048 60.48%
CYP2D6 substrate - 0.8127 81.27%
CYP3A4 inhibition - 0.6709 67.09%
CYP2C9 inhibition - 0.6976 69.76%
CYP2C19 inhibition - 0.5845 58.45%
CYP2D6 inhibition - 0.9106 91.06%
CYP1A2 inhibition + 0.6929 69.29%
CYP2C8 inhibition + 0.5755 57.55%
CYP inhibitory promiscuity - 0.6800 68.00%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8675 86.75%
Carcinogenicity (trinary) Non-required 0.6845 68.45%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9100 91.00%
Skin irritation - 0.6389 63.89%
Skin corrosion - 0.9600 96.00%
Ames mutagenesis - 0.8203 82.03%
Human Ether-a-go-go-Related Gene inhibition + 0.7160 71.60%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5356 53.56%
skin sensitisation - 0.8186 81.86%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7743 77.43%
Acute Oral Toxicity (c) III 0.5818 58.18%
Estrogen receptor binding + 0.6573 65.73%
Androgen receptor binding + 0.5892 58.92%
Thyroid receptor binding + 0.7409 74.09%
Glucocorticoid receptor binding + 0.8231 82.31%
Aromatase binding + 0.7471 74.71%
PPAR gamma + 0.5694 56.94%
Honey bee toxicity - 0.8441 84.41%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.63% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.18% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.98% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.03% 96.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.79% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.78% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.72% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 87.68% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.46% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.92% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.60% 94.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.55% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.31% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.23% 94.45%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.31% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.87% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.57% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.05% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.37% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.34% 91.07%

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 460368
LOTUS LTS0257124
wikiData Q82911619