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(1R,2Z,4E,8R,9R,10R,11S,15S,18S,22Z,24R,26S,27S)-26,27-dihydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-2,4,13,22-tetraene-10,2'-oxirane]-6,21-dione

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 e591158c-5beb-42a1-b415-d96e6b520a06
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,2Z,4E,8R,9R,10R,11S,15S,18S,22Z,24R,26S,27S)-26,27-dihydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-2,4,13,22-tetraene-10,2'-oxirane]-6,21-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H34O10/c1-16-6-9-27-14-34-22(31)12-17-7-10-35-28(23(32)25(33)39-24(17)28)8-4-3-5-21(30)38-18-13-20(37-19(27)11-16)29(15-36-29)26(18,27)2/h3-5,8,11-12,16,18,20,23-25,32-33H,6-7,9-10,13-15H2,1-2H3/b5-3+,8-4-,17-12-/t16-,18+,20-,23+,24+,25-,26-,27-,28+,29+/m0/s1
InChI Key OKEHNIGMVFQYPZ-OFMMTGSMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O10
Molecular Weight 542.60 g/mol
Exact Mass 542.21519728 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.61
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2Z,4E,8R,9R,10R,11S,15S,18S,22Z,24R,26S,27S)-26,27-dihydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-2,4,13,22-tetraene-10,2'-oxirane]-6,21-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8887 88.87%
Caco-2 - 0.8001 80.01%
Blood Brain Barrier - 0.5411 54.11%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8476 84.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8312 83.12%
OATP1B3 inhibitior + 0.9796 97.96%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6521 65.21%
BSEP inhibitior + 0.9597 95.97%
P-glycoprotein inhibitior + 0.7542 75.42%
P-glycoprotein substrate + 0.7503 75.03%
CYP3A4 substrate + 0.7091 70.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8748 87.48%
CYP3A4 inhibition - 0.9107 91.07%
CYP2C9 inhibition - 0.8842 88.42%
CYP2C19 inhibition - 0.9038 90.38%
CYP2D6 inhibition - 0.9269 92.69%
CYP1A2 inhibition - 0.7498 74.98%
CYP2C8 inhibition + 0.4834 48.34%
CYP inhibitory promiscuity - 0.9695 96.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.4325 43.25%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9381 93.81%
Skin irritation - 0.5541 55.41%
Skin corrosion - 0.9104 91.04%
Ames mutagenesis - 0.6179 61.79%
Human Ether-a-go-go-Related Gene inhibition - 0.3815 38.15%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.5547 55.47%
skin sensitisation - 0.8621 86.21%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5538 55.38%
Acute Oral Toxicity (c) I 0.4343 43.43%
Estrogen receptor binding + 0.8041 80.41%
Androgen receptor binding + 0.7343 73.43%
Thyroid receptor binding - 0.5308 53.08%
Glucocorticoid receptor binding + 0.7945 79.45%
Aromatase binding + 0.6554 65.54%
PPAR gamma + 0.5708 57.08%
Honey bee toxicity - 0.7110 71.10%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9850 98.50%

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 99.45% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.69% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.04% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.48% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.14% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.23% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.54% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.49% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.95% 94.80%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.93% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.78% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.42% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.63% 82.69%
CHEMBL2581 P07339 Cathepsin D 85.17% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.09% 99.23%
CHEMBL4208 P20618 Proteasome component C5 83.58% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.57% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 83.21% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.84% 97.14%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.17% 80.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.12% 98.75%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.23% 85.11%
CHEMBL1871 P10275 Androgen Receptor 81.17% 96.43%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.54% 89.50%

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 163105378
LOTUS LTS0275478
wikiData Q105193497