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22-Ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,3',9,13-tetrone

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 20a5d9cc-a785-4995-9dc9-a3b78ae6ac74
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,3',9,13-tetrone
SMILES (Canonical) CCC1CCC2C(C(C(C3(O2)C(=O)CC(C(O3)CC(C)O)C)(C)O)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C
SMILES (Isomeric) CCC1CCC2C(C(C(C3(O2)C(=O)CC(C(O3)CC(C)O)C)(C)O)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C
InChI InChI=1S/C45H72O13/c1-12-32-17-15-13-14-16-25(3)40(52)43(10,54)41(53)31(9)39(51)30(8)38(50)29(7)37(49)24(2)18-21-36(48)56-42-28(6)33(20-19-32)57-45(44(42,11)55)35(47)22-26(4)34(58-45)23-27(5)46/h13-15,17-18,21,24-34,37,39-40,42,46,49,51-52,54-55H,12,16,19-20,22-23H2,1-11H3
InChI Key UWEZMQMMPORRMH-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O13
Molecular Weight 821.00 g/mol
Exact Mass 820.49729235 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.18
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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110231-34-0

2D Structure

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2D Structure of 22-Ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,3',9,13-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8014 80.14%
Caco-2 - 0.8667 86.67%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7288 72.88%
OATP2B1 inhibitior - 0.8645 86.45%
OATP1B1 inhibitior - 0.3812 38.12%
OATP1B3 inhibitior - 0.4356 43.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9430 94.30%
P-glycoprotein inhibitior + 0.7648 76.48%
P-glycoprotein substrate + 0.7658 76.58%
CYP3A4 substrate + 0.7197 71.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8958 89.58%
CYP3A4 inhibition + 0.5129 51.29%
CYP2C9 inhibition - 0.9387 93.87%
CYP2C19 inhibition - 0.8949 89.49%
CYP2D6 inhibition - 0.9605 96.05%
CYP1A2 inhibition - 0.9302 93.02%
CYP2C8 inhibition + 0.7162 71.62%
CYP inhibitory promiscuity - 0.9853 98.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6040 60.40%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9101 91.01%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.8731 87.31%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6451 64.51%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.6553 65.53%
skin sensitisation - 0.8651 86.51%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5822 58.22%
Acute Oral Toxicity (c) III 0.5137 51.37%
Estrogen receptor binding + 0.7747 77.47%
Androgen receptor binding + 0.7479 74.79%
Thyroid receptor binding + 0.6129 61.29%
Glucocorticoid receptor binding + 0.7700 77.00%
Aromatase binding + 0.5370 53.70%
PPAR gamma + 0.7922 79.22%
Honey bee toxicity - 0.6181 61.81%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9560 95.60%

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
CHEMBL2581 P07339 Cathepsin D 97.59% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.52% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 95.32% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.65% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.36% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.23% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.91% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.72% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 89.70% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.52% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.12% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.36% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.22% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.61% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.14% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.00% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.37% 97.14%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.80% 92.78%
CHEMBL3401 O75469 Pregnane X receptor 82.03% 94.73%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.93% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.64% 95.89%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.38% 87.67%
CHEMBL230 P35354 Cyclooxygenase-2 81.21% 89.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.18% 90.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.15% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.01% 94.80%

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 196634
LOTUS LTS0067915
wikiData Q104199013