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Penicillar 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 495e9b69-3206-44d3-872f-b81596a84436
Taxonomy Organoheterocyclic compounds > Tetrahydrofurans
IUPAC Name (E,2Z)-2-[[(2S,5R)-5-methyloxolan-2-yl]methylidene]pent-3-en-1-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H18O2/c1-3-4-10(8-12)7-11-6-5-9(2)13-11/h3-4,7,9,11-12H,5-6,8H2,1-2H3/b4-3+,10-7-/t9-,11+/m1/s1
InChI Key KGMSVLHLHNQUSI-KEDYSELCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C11H18O2
Molecular Weight 182.26 g/mol
Exact Mass 182.130679813 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.05
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Penicillar B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9918 99.18%
Caco-2 + 0.8943 89.43%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.4232 42.32%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.9145 91.45%
OATP1B3 inhibitior + 0.9390 93.90%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.9434 94.34%
P-glycoprotein inhibitior - 0.9838 98.38%
P-glycoprotein substrate - 0.8576 85.76%
CYP3A4 substrate - 0.5722 57.22%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.7715 77.15%
CYP3A4 inhibition - 0.7815 78.15%
CYP2C9 inhibition - 0.8888 88.88%
CYP2C19 inhibition - 0.8058 80.58%
CYP2D6 inhibition - 0.9113 91.13%
CYP1A2 inhibition - 0.6798 67.98%
CYP2C8 inhibition - 0.9066 90.66%
CYP inhibitory promiscuity - 0.7754 77.54%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8428 84.28%
Carcinogenicity (trinary) Non-required 0.5669 56.69%
Eye corrosion - 0.7750 77.50%
Eye irritation - 0.8618 86.18%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9208 92.08%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.7303 73.03%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.5676 56.76%
skin sensitisation + 0.6359 63.59%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.6000 60.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity + 0.4580 45.80%
Acute Oral Toxicity (c) III 0.8548 85.48%
Estrogen receptor binding - 0.9032 90.32%
Androgen receptor binding - 0.9315 93.15%
Thyroid receptor binding - 0.6855 68.55%
Glucocorticoid receptor binding - 0.6603 66.03%
Aromatase binding - 0.9387 93.87%
PPAR gamma - 0.6653 66.53%
Honey bee toxicity - 0.9273 92.73%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7900 79.00%
Fish aquatic toxicity - 0.6203 62.03%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.13% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.72% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.37% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.29% 97.09%
CHEMBL206 P03372 Estrogen receptor alpha 83.27% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.04% 97.25%

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 139586866
LOTUS LTS0252595
wikiData Q77516384