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Amphidinol 2

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 30ae4108-c1b9-4532-b534-0910319facc7
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name (3E,16E)-1-[6-[6-[6-[(3E,7E,9E,11E)-1,2-dihydroxyhexadeca-3,7,9,11,15-pentaenyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-23-[4,5-dihydroxy-6-(2,4,5-trihydroxypentyl)oxan-2-yl]-4,11,15,17,21-pentamethyltricosa-3,16-diene-1,2,7,9,10,13,19,23-octol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C71H122O25/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-51(79)65(89)70-68(92)57(85)37-61(96-70)69(93)63(87)43(6)22-24-50(78)58-36-56(84)67(91)71(95-58)66(90)53(81)29-39(2)21-23-45(73)33-54(82)62(86)44(7)31-47(75)27-41(4)25-40(3)26-46(74)28-42(5)30-52(80)59-35-55(83)64(88)60(94-59)34-48(76)32-49(77)38-72/h8,11-16,19-20,25,29,41-42,44-93H,1,6,9-10,17-18,21-24,26-28,30-38H2,2-5,7H3/b12-11+,14-13+,16-15+,20-19+,39-29+,40-25+
InChI Key LNUIEJGKZGFNMR-WZHIWWTGSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C71H122O25
Molecular Weight 1375.70 g/mol
Exact Mass 1374.82751937 g/mol
Topological Polar Surface Area (TPSA) 473.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.04
H-Bond Acceptor 25
H-Bond Donor 22
Rotatable Bonds 45

Synonyms

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CHEMBL4164586
(3E,16E)-1-[6-[6-[6-[(3E,7E,9E,11E)-1,2-Dihydroxyhexadeca-3,7,9,11,15-pentaenyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-23-[4,5-dihydroxy-6-(2,4,5-trihydroxypentyl)oxan-2-yl]-4,11,15,17,21-pentamethyltricosa-3,16-diene-1,2,7,9,10,13,19,23-octol

2D Structure

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2D Structure of Amphidinol 2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4706 47.06%
Caco-2 - 0.8630 86.30%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6775 67.75%
OATP2B1 inhibitior - 0.8661 86.61%
OATP1B1 inhibitior + 0.8286 82.86%
OATP1B3 inhibitior + 0.9162 91.62%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6817 68.17%
BSEP inhibitior + 0.9706 97.06%
P-glycoprotein inhibitior + 0.7378 73.78%
P-glycoprotein substrate + 0.7896 78.96%
CYP3A4 substrate + 0.7358 73.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8046 80.46%
CYP3A4 inhibition - 0.6855 68.55%
CYP2C9 inhibition - 0.9016 90.16%
CYP2C19 inhibition - 0.8085 80.85%
CYP2D6 inhibition - 0.9098 90.98%
CYP1A2 inhibition - 0.8648 86.48%
CYP2C8 inhibition + 0.7437 74.37%
CYP inhibitory promiscuity - 0.9618 96.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7435 74.35%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8984 89.84%
Skin irritation - 0.6671 66.71%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.5478 54.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8124 81.24%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8517 85.17%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity + 0.7728 77.28%
Acute Oral Toxicity (c) III 0.6918 69.18%
Estrogen receptor binding + 0.7907 79.07%
Androgen receptor binding + 0.6968 69.68%
Thyroid receptor binding + 0.6450 64.50%
Glucocorticoid receptor binding + 0.7698 76.98%
Aromatase binding + 0.5931 59.31%
PPAR gamma + 0.8130 81.30%
Honey bee toxicity - 0.5895 58.95%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.8964 89.64%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.06% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.42% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.14% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.94% 96.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 93.00% 98.75%
CHEMBL2581 P07339 Cathepsin D 92.69% 98.95%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.49% 98.05%
CHEMBL1951 P21397 Monoamine oxidase A 92.48% 91.49%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.36% 97.21%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 91.04% 92.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.01% 95.58%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.81% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.77% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.68% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.47% 93.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.99% 93.10%
CHEMBL3401 O75469 Pregnane X receptor 87.88% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.81% 97.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.61% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.50% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.45% 89.34%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.36% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.39% 82.50%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 86.10% 96.11%
CHEMBL4073 P09237 Matrix metalloproteinase 7 85.80% 97.56%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 85.55% 97.34%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.38% 97.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.33% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.22% 100.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 84.53% 87.16%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.94% 91.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.82% 96.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.03% 89.50%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.01% 83.10%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.97% 92.32%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.92% 96.38%
CHEMBL206 P03372 Estrogen receptor alpha 81.33% 97.64%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.20% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.10% 94.45%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 80.39% 87.38%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.00% 95.00%

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 10057287
LOTUS LTS0096439
wikiData Q105154506