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[(1R,3S,4S,6S,9S,11S,13R,15S)-13-hydroxy-11-methoxy-9-[2-[(E,3R)-3-methoxy-2-methylbut-1-enyl]-1,3-oxazol-4-yl]-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl] dihydrogen phosphate

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 66aecc4a-b869-43f7-a03d-f660b8959948
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1R,3S,4S,6S,9S,11S,13R,15S)-13-hydroxy-11-methoxy-9-[2-[(E,3R)-3-methoxy-2-methylbut-1-enyl]-1,3-oxazol-4-yl]-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl] dihydrogen phosphate
SMILES (Canonical) CC1CC(C(=O)OC(CC(CC(CC2CC(=C)CC(O2)CC1OP(=O)(O)O)O)OC)C3=COC(=N3)C=C(C)C(C)OC)C
SMILES (Isomeric) C[C@H]1C[C@@H](C(=O)O[C@@H](C[C@H](C[C@H](C[C@@H]2CC(=C)C[C@@H](O2)C[C@@H]1OP(=O)(O)O)O)OC)C3=COC(=N3)/C=C(\C)/[C@@H](C)OC)C
InChI InChI=1S/C30H48NO11P/c1-17-8-24-13-22(32)12-23(38-7)14-28(26-16-39-29(31-26)11-18(2)21(5)37-6)41-30(33)20(4)10-19(3)27(42-43(34,35)36)15-25(9-17)40-24/h11,16,19-25,27-28,32H,1,8-10,12-15H2,2-7H3,(H2,34,35,36)/b18-11+/t19-,20-,21+,22+,23-,24-,25+,27-,28-/m0/s1
InChI Key HLPYMBOBFXZOFP-KYWQCZKMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48NO11P
Molecular Weight 629.70 g/mol
Exact Mass 629.29649834 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 4.89
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3S,4S,6S,9S,11S,13R,15S)-13-hydroxy-11-methoxy-9-[2-[(E,3R)-3-methoxy-2-methylbut-1-enyl]-1,3-oxazol-4-yl]-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl] dihydrogen phosphate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8560 85.60%
Caco-2 - 0.8214 82.14%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Plasma membrane 0.3976 39.76%
OATP2B1 inhibitior - 0.7219 72.19%
OATP1B1 inhibitior + 0.8742 87.42%
OATP1B3 inhibitior + 0.9317 93.17%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9586 95.86%
P-glycoprotein inhibitior + 0.6999 69.99%
P-glycoprotein substrate + 0.6919 69.19%
CYP3A4 substrate + 0.6938 69.38%
CYP2C9 substrate - 0.6156 61.56%
CYP2D6 substrate - 0.8740 87.40%
CYP3A4 inhibition - 0.7621 76.21%
CYP2C9 inhibition - 0.7466 74.66%
CYP2C19 inhibition - 0.6970 69.70%
CYP2D6 inhibition - 0.8831 88.31%
CYP1A2 inhibition - 0.7068 70.68%
CYP2C8 inhibition + 0.5393 53.93%
CYP inhibitory promiscuity - 0.8959 89.59%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5389 53.89%
Eye corrosion - 0.9759 97.59%
Eye irritation - 0.9289 92.89%
Skin irritation - 0.7563 75.63%
Skin corrosion - 0.9176 91.76%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6775 67.75%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5803 58.03%
skin sensitisation - 0.8337 83.37%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.7655 76.55%
Acute Oral Toxicity (c) III 0.4957 49.57%
Estrogen receptor binding + 0.7550 75.50%
Androgen receptor binding + 0.7299 72.99%
Thyroid receptor binding - 0.5246 52.46%
Glucocorticoid receptor binding + 0.7547 75.47%
Aromatase binding + 0.6639 66.39%
PPAR gamma + 0.6583 65.83%
Honey bee toxicity - 0.6095 60.95%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9752 97.52%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.14% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 93.94% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.71% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.42% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.71% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 87.97% 91.49%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.04% 97.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.78% 86.33%
CHEMBL2581 P07339 Cathepsin D 84.45% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.76% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.74% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.60% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.89% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.74% 100.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.93% 86.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.18% 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 163192994
LOTUS LTS0153939
wikiData Q105030251