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2-[2-Hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol

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 c640aa64-d59f-4860-8045-42f41f3898f3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name 2-[2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
SMILES (Canonical) CC1C(C(C(C(O1)OC(C=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C)C)C(C)(C)O)O)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC(C=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C)C)C(C)(C)O)O)OC)O
InChI InChI=1S/C47H68O7/c1-32(18-13-14-19-33(2)21-16-24-35(4)26-28-40-37(6)30-39(48)31-46(40,8)9)20-15-22-34(3)23-17-25-36(5)27-29-41(47(10,11)51)54-45-43(50)44(52-12)42(49)38(7)53-45/h13-29,38-39,41-45,48-51H,30-31H2,1-12H3
InChI Key GJBNWIQKAHADSI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H68O7
Molecular Weight 745.00 g/mol
Exact Mass 744.49650450 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 10.20
Atomic LogP (AlogP) 9.19
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-Hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8164 81.64%
Caco-2 - 0.8482 84.82%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5968 59.68%
OATP2B1 inhibitior + 0.8524 85.24%
OATP1B1 inhibitior + 0.8125 81.25%
OATP1B3 inhibitior + 0.9435 94.35%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9940 99.40%
P-glycoprotein inhibitior + 0.7691 76.91%
P-glycoprotein substrate + 0.5727 57.27%
CYP3A4 substrate + 0.7014 70.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8476 84.76%
CYP3A4 inhibition - 0.9026 90.26%
CYP2C9 inhibition - 0.8416 84.16%
CYP2C19 inhibition - 0.7023 70.23%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.9124 91.24%
CYP2C8 inhibition + 0.5924 59.24%
CYP inhibitory promiscuity - 0.8458 84.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9328 93.28%
Carcinogenicity (trinary) Non-required 0.5742 57.42%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.7334 73.34%
Skin corrosion - 0.9484 94.84%
Ames mutagenesis - 0.5891 58.91%
Human Ether-a-go-go-Related Gene inhibition + 0.8618 86.18%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6091 60.91%
skin sensitisation - 0.6892 68.92%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.5348 53.48%
Acute Oral Toxicity (c) III 0.5694 56.94%
Estrogen receptor binding + 0.8130 81.30%
Androgen receptor binding + 0.6253 62.53%
Thyroid receptor binding + 0.6809 68.09%
Glucocorticoid receptor binding + 0.7430 74.30%
Aromatase binding - 0.4882 48.82%
PPAR gamma + 0.7454 74.54%
Honey bee toxicity - 0.6454 64.54%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.7425 74.25%

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 97.97% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.99% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.89% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.14% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.09% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.55% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 89.31% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.88% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 87.69% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.89% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.34% 97.14%
CHEMBL4040 P28482 MAP kinase ERK2 85.62% 83.82%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.69% 96.00%
CHEMBL2061 P19793 Retinoid X receptor alpha 84.04% 91.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.97% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.80% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.40% 95.89%
CHEMBL1870 P28702 Retinoid X receptor beta 83.26% 95.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.97% 91.07%
CHEMBL2004 P48443 Retinoid X receptor gamma 81.89% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.10% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.22% 85.31%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.07% 97.47%

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 162967389
LOTUS LTS0117425
wikiData Q105009329