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CID 139589378

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 d867e126-93a2-47e7-bf6e-0ea758e6afa6
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [6-[6-[8-(3,5,7,11,21,23,27,31,33,35-decahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl)-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 3-(5-hydroxy-6-methyloxan-2-yl)oxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate
SMILES (Canonical) CCC(C(C)C(C(C)C(C(C)C1C(C=CC(CCCC(CC(CC(CC2CC(CC(O2)(C(=O)C(C(CCC(CCCC(CC(CC=CC(=O)O1)O)O)O)C)O)O)O)O)O)O)O)C)O)O)OC3CC(C(C(O3)C)OC4CCC(C(O4)C)OC(=O)C(C)C(C5=CC6=C(C=C5)C(=O)C(=CC6=O)C)OC7CCC(C(O7)C)O)(C)O
SMILES (Isomeric) CCC(C(C)C(C(C)C(C(C)C1C(C=CC(CCCC(CC(CC(CC2CC(CC(O2)(C(=O)C(C(CCC(CCCC(CC(CC=CC(=O)O1)O)O)O)C)O)O)O)O)O)O)O)C)O)O)OC3CC(C(C(O3)C)OC4CCC(C(O4)C)OC(=O)C(C)C(C5=CC6=C(C=C5)C(=O)C(=CC6=O)C)OC7CCC(C(O7)C)O)(C)O
InChI InChI=1S/C82H130O28/c1-13-66(105-71-41-81(12,100)79(51(11)104-71)109-70-32-30-67(50(10)103-70)106-80(99)48(8)77(108-69-31-29-64(91)49(9)102-69)52-25-28-62-63(34-52)65(92)33-44(4)72(62)94)45(5)74(96)46(6)75(97)47(7)76-43(3)24-27-54(84)18-15-20-57(87)36-58(88)37-59(89)38-61-39-60(90)40-82(101,110-61)78(98)73(95)42(2)23-26-53(83)17-14-19-55(85)35-56(86)21-16-22-68(93)107-76/h16,22,24-25,27-28,33-34,42-43,45-51,53-61,64,66-67,69-71,73-77,79,83-91,95-97,100-101H,13-15,17-21,23,26,29-32,35-41H2,1-12H3
InChI Key OUULMRBNIROABQ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C82H130O28
Molecular Weight 1563.90 g/mol
Exact Mass 1562.87486349 g/mol
Topological Polar Surface Area (TPSA) 452.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.79
H-Bond Acceptor 28
H-Bond Donor 14
Rotatable Bonds 17

Synonyms

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RefChem:929467

2D Structure

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2D Structure of CID 139589378

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9474 94.74%
Caco-2 - 0.8588 85.88%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7043 70.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8028 80.28%
OATP1B3 inhibitior - 0.2590 25.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9721 97.21%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate + 0.8575 85.75%
CYP3A4 substrate + 0.7568 75.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8912 89.12%
CYP3A4 inhibition - 0.5050 50.50%
CYP2C9 inhibition - 0.8650 86.50%
CYP2C19 inhibition - 0.8188 81.88%
CYP2D6 inhibition - 0.9172 91.72%
CYP1A2 inhibition - 0.8132 81.32%
CYP2C8 inhibition + 0.8578 85.78%
CYP inhibitory promiscuity - 0.8432 84.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6801 68.01%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.5517 55.17%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7770 77.70%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.6678 66.78%
skin sensitisation - 0.8619 86.19%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8183 81.83%
Acute Oral Toxicity (c) III 0.3243 32.43%
Estrogen receptor binding + 0.7435 74.35%
Androgen receptor binding + 0.7556 75.56%
Thyroid receptor binding + 0.7031 70.31%
Glucocorticoid receptor binding + 0.8157 81.57%
Aromatase binding + 0.6548 65.48%
PPAR gamma + 0.8277 82.77%
Honey bee toxicity - 0.5843 58.43%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5948 59.48%
Fish aquatic toxicity + 0.9940 99.40%

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 99.11% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.87% 96.77%
CHEMBL2581 P07339 Cathepsin D 98.80% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.59% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.90% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.16% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.59% 95.56%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 96.24% 95.52%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.20% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.39% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.44% 96.47%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.77% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.95% 91.07%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.70% 96.21%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 91.32% 90.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.20% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 90.90% 91.19%
CHEMBL4208 P20618 Proteasome component C5 90.51% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.16% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.51% 93.03%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.05% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.90% 97.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.60% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.43% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 87.27% 94.73%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.08% 97.28%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.32% 95.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.13% 96.90%
CHEMBL226 P30542 Adenosine A1 receptor 85.65% 95.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.47% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.12% 93.04%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.37% 98.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.14% 96.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.96% 89.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.84% 99.23%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.72% 96.33%
CHEMBL5255 O00206 Toll-like receptor 4 81.62% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.39% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.79% 99.17%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.79% 96.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.60% 90.71%
CHEMBL2996 Q05655 Protein kinase C delta 80.52% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.45% 94.45%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.41% 99.18%

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 139589378
LOTUS LTS0199979
wikiData Q104193761