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(1R,4E,6S,7R,8S,10R,11S,12S,14R,15R,16R,18Z,20Z,22S,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxybutyl)-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione

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 466a43de-4fac-464f-a16c-8278b8e08060
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,4E,6S,7R,8S,10R,11S,12S,14R,15R,16R,18Z,20Z,22S,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxybutyl)-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
SMILES (Canonical) CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(CC)O)C)C)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) CC[C@H]\1CCC2[C@@H]([C@H](C(C3(O2)CCC(C(O3)CC(CC)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@@H]([C@@H](C(=O)[C@]([C@@H]([C@@H](C/C=C\C=C1)C)O)(C)O)C)O)C)C)O)C)C
InChI InChI=1S/C46H76O11/c1-12-34-18-16-14-15-17-28(5)43(52)45(11,54)44(53)32(9)41(51)31(8)40(50)30(7)39(49)27(4)19-22-38(48)55-42-29(6)36(21-20-34)56-46(33(42)10)24-23-26(3)37(57-46)25-35(47)13-2/h14-16,18-19,22,26-37,39,41-43,47,49,51-52,54H,12-13,17,20-21,23-25H2,1-11H3/b15-14-,18-16-,22-19+/t26?,27-,28+,29-,30-,31-,32-,33?,34+,35?,36?,37?,39+,41-,42+,43+,45+,46?/m0/s1
InChI Key BBXPKWAURBGKEO-NHQACHMQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H76O11
Molecular Weight 805.10 g/mol
Exact Mass 804.53876324 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 7.60
Atomic LogP (AlogP) 6.27
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4E,6S,7R,8S,10R,11S,12S,14R,15R,16R,18Z,20Z,22S,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxybutyl)-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8151 81.51%
Caco-2 - 0.8669 86.69%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7591 75.91%
OATP2B1 inhibitior - 0.8673 86.73%
OATP1B1 inhibitior - 0.6529 65.29%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9544 95.44%
P-glycoprotein inhibitior + 0.7655 76.55%
P-glycoprotein substrate + 0.7189 71.89%
CYP3A4 substrate + 0.7178 71.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8973 89.73%
CYP3A4 inhibition - 0.5279 52.79%
CYP2C9 inhibition - 0.9505 95.05%
CYP2C19 inhibition - 0.8849 88.49%
CYP2D6 inhibition - 0.9660 96.60%
CYP1A2 inhibition - 0.9275 92.75%
CYP2C8 inhibition + 0.7103 71.03%
CYP inhibitory promiscuity - 0.9906 99.06%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6528 65.28%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9135 91.35%
Skin irritation + 0.5181 51.81%
Skin corrosion - 0.9100 91.00%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7412 74.12%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.5718 57.18%
skin sensitisation - 0.8800 88.00%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7749 77.49%
Acute Oral Toxicity (c) III 0.3631 36.31%
Estrogen receptor binding + 0.7825 78.25%
Androgen receptor binding + 0.7121 71.21%
Thyroid receptor binding + 0.5485 54.85%
Glucocorticoid receptor binding + 0.7450 74.50%
Aromatase binding + 0.5364 53.64%
PPAR gamma + 0.7746 77.46%
Honey bee toxicity - 0.6398 63.98%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9771 97.71%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.86% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.42% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.68% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.04% 96.77%
CHEMBL2581 P07339 Cathepsin D 93.56% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.20% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.81% 96.61%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 90.12% 87.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.08% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.42% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.11% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.85% 95.89%
CHEMBL204 P00734 Thrombin 87.22% 96.01%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.39% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.49% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.09% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.05% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.38% 97.28%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.31% 96.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.28% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.66% 99.23%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.55% 92.78%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.32% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.27% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.01% 94.45%

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 6440766
LOTUS LTS0141176
wikiData Q105229883