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23672 RP

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 99f3b5e0-beda-4e40-bf86-3480e0373ead
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate
SMILES (Canonical) CC1CC(=O)C(C(O1)OC2C(CC(C(=O)C(C(C(C(OC(=O)C(C(C2C)OC3CC(C(C(O3)C)O)(C)O)C)C(C)COC4C(C(C(C(O4)C)O)OC)OC)C)OC(=O)C(C(C)C)O)C)(C)O)C)O
SMILES (Isomeric) C[C@@H]1CC(=O)[C@H]([C@@H](O1)O[C@H]2[C@H](C[C@](C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H](C2C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)C)[C@@H](C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC)C)OC(=O)[C@@H](C(C)C)O)C)(C)O)C)O
InChI InChI=1S/C48H82O20/c1-20(2)32(50)44(56)67-37-25(7)36(22(4)19-61-46-40(60-15)39(59-14)33(51)28(10)64-46)66-43(55)27(9)38(65-31-18-48(13,58)42(54)29(11)63-31)24(6)35(21(3)17-47(12,57)41(53)26(37)8)68-45-34(52)30(49)16-23(5)62-45/h20-29,31-40,42,45-46,50-52,54,57-58H,16-19H2,1-15H3/t21-,22-,23+,24?,25-,26+,27+,28+,29-,31-,32+,33+,34+,35-,36+,37-,38-,39+,40+,42-,45-,46+,47-,48+/m0/s1
InChI Key ZIYHVXDEFIKGMH-XAYYHAEXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H82O20
Molecular Weight 979.20 g/mol
Exact Mass 978.53994500 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.60
H-Bond Acceptor 20
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 23672 RP

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7771 77.71%
Caco-2 - 0.8753 87.53%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7923 79.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8203 82.03%
OATP1B3 inhibitior + 0.8869 88.69%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5102 51.02%
P-glycoprotein inhibitior + 0.7516 75.16%
P-glycoprotein substrate + 0.7764 77.64%
CYP3A4 substrate + 0.7229 72.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9114 91.14%
CYP3A4 inhibition - 0.8929 89.29%
CYP2C9 inhibition - 0.8985 89.85%
CYP2C19 inhibition - 0.9359 93.59%
CYP2D6 inhibition - 0.9546 95.46%
CYP1A2 inhibition - 0.8742 87.42%
CYP2C8 inhibition + 0.5267 52.67%
CYP inhibitory promiscuity - 0.9753 97.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6177 61.77%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9053 90.53%
Skin irritation - 0.8396 83.96%
Skin corrosion - 0.9467 94.67%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3937 39.37%
Micronuclear - 0.6626 66.26%
Hepatotoxicity + 0.6199 61.99%
skin sensitisation - 0.8570 85.70%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8479 84.79%
Acute Oral Toxicity (c) III 0.7349 73.49%
Estrogen receptor binding + 0.6942 69.42%
Androgen receptor binding + 0.6691 66.91%
Thyroid receptor binding - 0.5273 52.73%
Glucocorticoid receptor binding + 0.7620 76.20%
Aromatase binding + 0.6049 60.49%
PPAR gamma + 0.7386 73.86%
Honey bee toxicity - 0.6256 62.56%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.4303 43.03%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.56% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.52% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 97.64% 83.82%
CHEMBL2581 P07339 Cathepsin D 96.42% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.99% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.53% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.82% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.42% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.70% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.20% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 86.37% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.97% 97.09%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.23% 92.78%
CHEMBL221 P23219 Cyclooxygenase-1 84.12% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.79% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.57% 94.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.68% 94.66%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.66% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 80.57% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.39% 100.00%

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 139588641
LOTUS LTS0230976
wikiData Q105377672