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mycaperoxide 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 4a084c77-cf02-4552-a7c6-a5dfe46531ba
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (2S)-2-[(3S,6S)-6-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,4a,5,5,8a-pentamethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H44O5/c1-17-9-14-23(6)21(3,4)11-8-12-24(23,7)25(17,28)16-15-22(5)13-10-19(29-30-22)18(2)20(26)27/h17-19,28H,8-16H2,1-7H3,(H,26,27)/t17-,18+,19+,22+,23+,24+,25-/m1/s1
InChI Key XDZGQQRZJDKPTG-HBNQUELISA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C25H44O5
Molecular Weight 424.60 g/mol
Exact Mass 424.31887450 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.74
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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CHEMBL477678

2D Structure

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2D Structure of mycaperoxide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9429 94.29%
Caco-2 - 0.6191 61.91%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7246 72.46%
OATP2B1 inhibitior - 0.5724 57.24%
OATP1B1 inhibitior + 0.8582 85.82%
OATP1B3 inhibitior + 0.8795 87.95%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5220 52.20%
P-glycoprotein inhibitior - 0.6430 64.30%
P-glycoprotein substrate - 0.7388 73.88%
CYP3A4 substrate + 0.6049 60.49%
CYP2C9 substrate - 0.6261 62.61%
CYP2D6 substrate - 0.8628 86.28%
CYP3A4 inhibition - 0.7713 77.13%
CYP2C9 inhibition - 0.9205 92.05%
CYP2C19 inhibition - 0.9261 92.61%
CYP2D6 inhibition - 0.9665 96.65%
CYP1A2 inhibition - 0.8159 81.59%
CYP2C8 inhibition - 0.7489 74.89%
CYP inhibitory promiscuity - 0.9823 98.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6911 69.11%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8479 84.79%
Skin irritation - 0.5703 57.03%
Skin corrosion - 0.9103 91.03%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4503 45.03%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5649 56.49%
skin sensitisation - 0.8257 82.57%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7834 78.34%
Acute Oral Toxicity (c) III 0.4452 44.52%
Estrogen receptor binding + 0.8128 81.28%
Androgen receptor binding + 0.6505 65.05%
Thyroid receptor binding + 0.6848 68.48%
Glucocorticoid receptor binding + 0.6544 65.44%
Aromatase binding + 0.7456 74.56%
PPAR gamma + 0.6830 68.30%
Honey bee toxicity - 0.9338 93.38%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9509 95.09%

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 96.64% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.83% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.56% 93.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.94% 93.04%
CHEMBL2581 P07339 Cathepsin D 84.67% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.26% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.86% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.95% 95.56%

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 44585437
LOTUS LTS0009181
wikiData Q105326170