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Berkleasmin F

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 4f18cebb-9392-4988-99d4-b69f54385834
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name [(1aS,4aR,5S,8R,8aR)-3-(1-hydroxypropan-2-ylidene)-4a,5-dimethyl-2-oxo-1a,4,5,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2R,3S,6S)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H48O7/c1-7-8-9-10-11-22(17-32)14-18(2)25(33)21(5)28(35)36-24-13-12-20(4)29(6)15-23(19(3)16-31)26(34)27-30(24,29)37-27/h14,20-22,24-25,27,31-33H,7-13,15-17H2,1-6H3/t20-,21+,22-,24+,25+,27+,29+,30+/m0/s1
InChI Key IXRROYUXUCVNJP-MWZJSBPPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O7
Molecular Weight 520.70 g/mol
Exact Mass 520.34000387 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.28
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Berkleasmin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9559 95.59%
Caco-2 - 0.7053 70.53%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7602 76.02%
OATP2B1 inhibitior - 0.7184 71.84%
OATP1B1 inhibitior + 0.8690 86.90%
OATP1B3 inhibitior + 0.8962 89.62%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.8636 86.36%
P-glycoprotein inhibitior + 0.6938 69.38%
P-glycoprotein substrate + 0.5922 59.22%
CYP3A4 substrate + 0.7167 71.67%
CYP2C9 substrate - 0.8204 82.04%
CYP2D6 substrate - 0.8911 89.11%
CYP3A4 inhibition - 0.5186 51.86%
CYP2C9 inhibition - 0.6756 67.56%
CYP2C19 inhibition - 0.7631 76.31%
CYP2D6 inhibition - 0.9276 92.76%
CYP1A2 inhibition - 0.7573 75.73%
CYP2C8 inhibition + 0.5477 54.77%
CYP inhibitory promiscuity - 0.8441 84.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6303 63.03%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9302 93.02%
Skin irritation - 0.5998 59.98%
Skin corrosion - 0.9484 94.84%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5197 51.97%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.6123 61.23%
skin sensitisation - 0.8946 89.46%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8836 88.36%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.5700 57.00%
Acute Oral Toxicity (c) III 0.5016 50.16%
Estrogen receptor binding + 0.7739 77.39%
Androgen receptor binding + 0.6562 65.62%
Thyroid receptor binding - 0.5954 59.54%
Glucocorticoid receptor binding + 0.7855 78.55%
Aromatase binding + 0.6703 67.03%
PPAR gamma + 0.5529 55.29%
Honey bee toxicity - 0.8276 82.76%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6473 64.73%
Fish aquatic toxicity + 0.9890 98.90%

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 98.81% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.43% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.24% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.35% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 96.81% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.65% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.79% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.66% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.00% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 92.63% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 92.20% 91.19%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.17% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.70% 93.56%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 90.90% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.42% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.40% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 89.25% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.21% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.00% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.35% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.31% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.02% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.54% 90.08%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.34% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.46% 99.23%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.01% 91.81%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.91% 98.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.18% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.06% 95.89%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.01% 92.32%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.63% 82.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.08% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.26% 89.50%

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 139589382
LOTUS LTS0105670
wikiData Q105122452