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Corbiculaxanthin

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 0708efed-5feb-4dd4-a26d-2bf22e77d1b4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name
SMILES (Canonical) CC1=C(C(CC(C1O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=C=C2C(CC(CC2(C)O)O)(C)C)C)C
SMILES (Isomeric) CC1=C(C(C[C@@H]([C@@H]1O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C2[C@](C[C@H](CC2(C)C)O)(C)O)/C)/C
InChI InChI=1S/C40H56O4/c1-28(17-13-19-30(3)21-23-34-32(5)37(43)35(42)27-38(34,6)7)15-11-12-16-29(2)18-14-20-31(4)22-24-36-39(8,9)25-33(41)26-40(36,10)44/h11-23,33,35,37,41-44H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,28-15+,29-16+,30-19+,31-20+/t24?,33-,35-,37+,40+/m0/s1
InChI Key UWZLPMMHZRFPKY-AZYYESKLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H56O4
Molecular Weight 600.90 g/mol
Exact Mass 600.41786026 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 8.20
Atomic LogP (AlogP) 8.48
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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866025-61-8
DTXSID601346304

2D Structure

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2D Structure of Corbiculaxanthin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9272 92.72%
Caco-2 - 0.8359 83.59%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6568 65.68%
OATP2B1 inhibitior + 0.5753 57.53%
OATP1B1 inhibitior + 0.7996 79.96%
OATP1B3 inhibitior + 0.9321 93.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9937 99.37%
P-glycoprotein inhibitior + 0.7392 73.92%
P-glycoprotein substrate + 0.5199 51.99%
CYP3A4 substrate + 0.6553 65.53%
CYP2C9 substrate - 0.8012 80.12%
CYP2D6 substrate - 0.8063 80.63%
CYP3A4 inhibition - 0.8960 89.60%
CYP2C9 inhibition - 0.8178 81.78%
CYP2C19 inhibition - 0.7127 71.27%
CYP2D6 inhibition - 0.9392 93.92%
CYP1A2 inhibition - 0.9032 90.32%
CYP2C8 inhibition + 0.4812 48.12%
CYP inhibitory promiscuity - 0.8685 86.85%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6034 60.34%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.6986 69.86%
Skin corrosion - 0.9208 92.08%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8580 85.80%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6958 69.58%
skin sensitisation - 0.5425 54.25%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.6001 60.01%
Acute Oral Toxicity (c) III 0.4950 49.50%
Estrogen receptor binding + 0.8009 80.09%
Androgen receptor binding + 0.6485 64.85%
Thyroid receptor binding + 0.7187 71.87%
Glucocorticoid receptor binding + 0.8316 83.16%
Aromatase binding + 0.5430 54.30%
PPAR gamma + 0.7100 71.00%
Honey bee toxicity - 0.7985 79.85%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9471 94.71%

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 94.70% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.03% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 91.16% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.46% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.78% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.09% 94.45%
CHEMBL1870 P28702 Retinoid X receptor beta 82.65% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.50% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.19% 92.94%
CHEMBL2061 P19793 Retinoid X receptor alpha 81.99% 91.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.91% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.81% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.63% 100.00%
CHEMBL2004 P48443 Retinoid X receptor gamma 81.51% 100.00%
CHEMBL2581 P07339 Cathepsin D 81.44% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.44% 95.89%

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 11650127
LOTUS LTS0174386
wikiData Q105280629