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Phocoenamicin 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 f9b93569-946d-4bb2-9c0e-984728a2608b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,6R,10R,14S,15S,16R,18S,19R,20R)-3-[(2S,3R)-2,3-dihydroxy-3-methyl-4-oxopentyl]-21-hydroxy-4-(hydroxymethyl)-6,10,16,18,20-pentamethyl-23,25-dioxo-24-oxapentacyclo[20.2.1.01,6.011,20.014,19]pentacosa-4,8,12,21-tetraen-15-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-chloro-6-hydroxy-2-methylbenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H75ClO19/c1-23-12-11-17-53(8)20-31(22-58)30(19-36(61)55(10,70)29(7)59)21-56(53)48(67)38(50(69)76-56)47(66)54(9)33(23)14-13-32-39(54)24(2)18-25(3)44(32)74-52-43(65)46(40(62)27(5)71-52)75-51-42(64)41(63)45(28(6)72-51)73-49(68)37-26(4)34(57)15-16-35(37)60/h11-16,20,23-25,27-28,30,32-33,36,39-46,51-52,58,60-66,70H,17-19,21-22H2,1-10H3/t23-,24+,25-,27-,28-,30-,32+,33?,36+,39-,40-,41-,42-,43-,44+,45-,46+,51+,52+,53-,54-,55+,56-/m1/s1
InChI Key PUHBXPNMGJNARB-OYAFMLSPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H75ClO19
Molecular Weight 1087.60 g/mol
Exact Mass 1086.4591079 g/mol
Topological Polar Surface Area (TPSA) 306.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Phocoenamicin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9627 96.27%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7669 76.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8100 81.00%
OATP1B3 inhibitior + 0.8557 85.57%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9461 94.61%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate + 0.8124 81.24%
CYP3A4 substrate + 0.7624 76.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8768 87.68%
CYP3A4 inhibition - 0.7990 79.90%
CYP2C9 inhibition - 0.8089 80.89%
CYP2C19 inhibition - 0.8017 80.17%
CYP2D6 inhibition - 0.8857 88.57%
CYP1A2 inhibition - 0.7200 72.00%
CYP2C8 inhibition + 0.8449 84.49%
CYP inhibitory promiscuity - 0.7897 78.97%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.4514 45.14%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.8992 89.92%
Skin irritation - 0.6383 63.83%
Skin corrosion - 0.9285 92.85%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7200 72.00%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5644 56.44%
skin sensitisation - 0.8647 86.47%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6791 67.91%
Acute Oral Toxicity (c) III 0.4254 42.54%
Estrogen receptor binding + 0.7420 74.20%
Androgen receptor binding + 0.7560 75.60%
Thyroid receptor binding + 0.6528 65.28%
Glucocorticoid receptor binding + 0.7850 78.50%
Aromatase binding + 0.6389 63.89%
PPAR gamma + 0.8003 80.03%
Honey bee toxicity - 0.6203 62.03%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6049 60.49%
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 99.91% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.07% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.84% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 97.20% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.76% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 96.62% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.04% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.90% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.98% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.46% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.97% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.26% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.05% 96.90%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.66% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.43% 94.00%
CHEMBL4208 P20618 Proteasome component C5 87.45% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.32% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.72% 97.09%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 86.55% 93.85%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.52% 98.75%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.01% 90.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.61% 93.56%
CHEMBL5028 O14672 ADAM10 84.46% 97.50%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 84.44% 92.67%
CHEMBL299 P17252 Protein kinase C alpha 81.65% 98.03%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.60% 97.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.53% 86.92%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.36% 91.07%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.20% 97.33%

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 139590589
LOTUS LTS0135254
wikiData Q105215092