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16-[3,5-Dihydroxy-7-[4-[3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoyl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,32,34,35-nonahydroxy-15,21,28,31-tetramethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.012,14]octatriacont-19-ene-36-sulfonic acid

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 b5846163-7bf1-4255-bab4-471173dc83bb
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 16-[3,5-dihydroxy-7-[4-[3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoyl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,32,34,35-nonahydroxy-15,21,28,31-tetramethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.012,14]octatriacont-19-ene-36-sulfonic acid
SMILES (Canonical) CCC(C(C)C(C(C)C(C(C)C1C(C2C(O2)C(CCCC(CC(CC(CC3CC(C(C(O3)(C(=O)C(C(CCC(CCCC(CC(C(C=CC(=O)O1)C)O)O)C)C)O)O)O)S(=O)(=O)O)O)O)O)O)C)O)O)OC4CC(C(C(O4)C)OC)OC(=O)C(C)C(C5=CC6=C(C=C5)C(=O)C(=CC6=O)C)O
SMILES (Isomeric) CCC(C(C)C(C(C)C(C(C)C1C(C2C(O2)C(CCCC(CC(CC(CC3CC(C(C(O3)(C(=O)C(C(CCC(CCCC(CC(C(C=CC(=O)O1)C)O)O)C)C)O)O)O)S(=O)(=O)O)O)O)O)O)C)O)O)OC4CC(C(C(O4)C)OC)OC(=O)C(C)C(C5=CC6=C(C=C5)C(=O)C(=CC6=O)C)O
InChI InChI=1S/C72H114O27S/c1-13-55(95-59-33-56(67(93-12)43(11)94-59)96-71(88)41(9)64(85)44-23-24-50-51(27-44)54(79)26-37(5)60(50)81)38(6)62(83)39(7)63(84)40(8)65-42(10)66-68(98-66)52(77)19-15-18-45(73)28-47(75)29-48(76)30-49-32-57(100(90,91)92)69(86)72(89,99-49)70(87)61(82)36(4)21-20-34(2)16-14-17-46(74)31-53(78)35(3)22-25-58(80)97-65/h22-27,34-36,38-43,45-49,52-53,55-57,59,61-69,73-78,82-86,89H,13-21,28-33H2,1-12H3,(H,90,91,92)
InChI Key CZESJZSNYKFZFV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C72H114O27S
Molecular Weight 1443.70 g/mol
Exact Mass 1442.72681953 g/mol
Topological Polar Surface Area (TPSA) 459.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 3.83
H-Bond Acceptor 26
H-Bond Donor 13
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[3,5-Dihydroxy-7-[4-[3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoyl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,32,34,35-nonahydroxy-15,21,28,31-tetramethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.012,14]octatriacont-19-ene-36-sulfonic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8501 85.01%
Caco-2 - 0.8587 85.87%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.3396 33.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8054 80.54%
OATP1B3 inhibitior + 0.9273 92.73%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9693 96.93%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.8588 85.88%
CYP3A4 substrate + 0.7554 75.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8799 87.99%
CYP3A4 inhibition - 0.5199 51.99%
CYP2C9 inhibition - 0.7119 71.19%
CYP2C19 inhibition - 0.6515 65.15%
CYP2D6 inhibition - 0.8479 84.79%
CYP1A2 inhibition - 0.6842 68.42%
CYP2C8 inhibition + 0.8410 84.10%
CYP inhibitory promiscuity - 0.8416 84.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5000 50.00%
Carcinogenicity (trinary) Non-required 0.6245 62.45%
Eye corrosion - 0.9756 97.56%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.7539 75.39%
Skin corrosion - 0.9007 90.07%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7638 76.38%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.7086 70.86%
skin sensitisation - 0.7995 79.95%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8451 84.51%
Acute Oral Toxicity (c) III 0.5716 57.16%
Estrogen receptor binding + 0.7329 73.29%
Androgen receptor binding + 0.7419 74.19%
Thyroid receptor binding + 0.6682 66.82%
Glucocorticoid receptor binding + 0.8119 81.19%
Aromatase binding + 0.6451 64.51%
PPAR gamma + 0.8255 82.55%
Honey bee toxicity - 0.6006 60.06%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9974 99.74%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.65% 96.38%
CHEMBL2581 P07339 Cathepsin D 98.46% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.68% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.31% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.25% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.07% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.29% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.89% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.89% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.39% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.09% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.55% 95.89%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 93.39% 97.31%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.47% 96.90%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 89.54% 95.52%
CHEMBL4208 P20618 Proteasome component C5 89.37% 90.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.04% 90.24%
CHEMBL340 P08684 Cytochrome P450 3A4 89.03% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.51% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.43% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 88.43% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 88.34% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 87.85% 94.73%
CHEMBL4444 P04070 Vitamin K-dependent protein C 86.98% 93.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.66% 92.94%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.29% 97.28%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.11% 94.80%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.51% 99.18%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.00% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.86% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.60% 93.03%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.57% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.27% 99.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.19% 95.17%
CHEMBL5028 O14672 ADAM10 83.95% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.88% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.18% 96.47%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.93% 95.83%
CHEMBL4581 P52732 Kinesin-like protein 1 81.29% 93.18%
CHEMBL1871 P10275 Androgen Receptor 80.28% 96.43%

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 162814965
LOTUS LTS0256806
wikiData Q103818193