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Cercosporene E

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 d7915cfa-b3d7-4bc2-893c-d1099c0727c3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name (3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione
SMILES (Canonical) CC(C)C1=C(C(=O)C2=CC3=C(C(=O)C(CC3(CCC21C)C)O)CCC4=C5C=C6C(=O)C(=C(C6(CCC5(CC(C4=O)O)C)C)C(C)C)O)O
SMILES (Isomeric) CC(C)C1=C(C(=O)C2=CC3=C(C(=O)[C@@H](C[C@]3(CC[C@@]21C)C)O)CCC4=C5C=C6C(=O)C(=C([C@]6(CC[C@@]5(C[C@H](C4=O)O)C)C)C(C)C)O)O
InChI InChI=1S/C40H50O8/c1-19(2)29-35(47)33(45)25-15-23-21(31(43)27(41)17-37(23,5)11-13-39(25,29)7)9-10-22-24-16-26-34(46)36(48)30(20(3)4)40(26,8)14-12-38(24,6)18-28(42)32(22)44/h15-16,19-20,27-28,41-42,47-48H,9-14,17-18H2,1-8H3/t27-,28-,37-,38-,39+,40+/m1/s1
InChI Key NETLEACGIWNKDI-NRBLOWOGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H50O8
Molecular Weight 658.80 g/mol
Exact Mass 658.35056855 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.59
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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(3aR,5aR,7R)-9-(2-((3aR,5aR,7R)-2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo(f)azulen-9-yl)ethyl)-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo(g)azulene-1,8-dione
(3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione
RefChem:124485
CHEMBL3234412
CHEBI:203529
(3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione

2D Structure

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2D Structure of Cercosporene E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9917 99.17%
Caco-2 - 0.8152 81.52%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7991 79.91%
OATP2B1 inhibitior - 0.7138 71.38%
OATP1B1 inhibitior + 0.8333 83.33%
OATP1B3 inhibitior + 0.9566 95.66%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9799 97.99%
P-glycoprotein inhibitior + 0.7655 76.55%
P-glycoprotein substrate - 0.5620 56.20%
CYP3A4 substrate + 0.5908 59.08%
CYP2C9 substrate - 0.7781 77.81%
CYP2D6 substrate - 0.8702 87.02%
CYP3A4 inhibition - 0.8374 83.74%
CYP2C9 inhibition - 0.8249 82.49%
CYP2C19 inhibition - 0.9033 90.33%
CYP2D6 inhibition - 0.9435 94.35%
CYP1A2 inhibition - 0.9087 90.87%
CYP2C8 inhibition - 0.8359 83.59%
CYP inhibitory promiscuity - 0.8545 85.45%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6790 67.90%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.8859 88.59%
Skin irritation + 0.6898 68.98%
Skin corrosion - 0.9443 94.43%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4354 43.54%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.6461 64.61%
skin sensitisation - 0.7228 72.28%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.5322 53.22%
Acute Oral Toxicity (c) III 0.6219 62.19%
Estrogen receptor binding + 0.7880 78.80%
Androgen receptor binding + 0.7110 71.10%
Thyroid receptor binding + 0.5649 56.49%
Glucocorticoid receptor binding + 0.7624 76.24%
Aromatase binding + 0.7521 75.21%
PPAR gamma + 0.6750 67.50%
Honey bee toxicity - 0.8286 82.86%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9944 99.44%

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
CHEMBL2581 P07339 Cathepsin D 96.71% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.13% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.06% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.63% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.36% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 92.12% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 91.85% 95.93%
CHEMBL299 P17252 Protein kinase C alpha 89.69% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.31% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.02% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.46% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.46% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.55% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.51% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.11% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.59% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.12% 85.14%

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 90670423
LOTUS LTS0155888
wikiData Q77378506