PlantaeDB Logo
Login Sign-up

26,27-Dihydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,13,22-triene-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

Top
Internal ID 78886a36-71ac-49e2-9385-ce8a7bc7708a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 26,27-dihydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,13,22-triene-10,2'-oxirane]-6,21-dione
SMILES (Canonical) CC1CCC23COC(=O)C=C4CCOC5(C4OC(C5O)O)CCC=CC(=O)OC6C2(C7(CO7)C(C6)OC3=C1)C
SMILES (Isomeric) CC1CCC23COC(=O)C=C4CCOC5(C4OC(C5O)O)CCC=CC(=O)OC6C2(C7(CO7)C(C6)OC3=C1)C
InChI InChI=1S/C29H36O10/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/h3,5,11-12,16,18,20,23-25,32-33H,4,6-10,13-15H2,1-2H3
InChI Key LERCQWPSQAJZLO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H36O10
Molecular Weight 544.60 g/mol
Exact Mass 544.23084734 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.83
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 26,27-Dihydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,13,22-triene-10,2'-oxirane]-6,21-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9156 91.56%
Caco-2 - 0.7859 78.59%
Blood Brain Barrier - 0.6411 64.11%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8633 86.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8321 83.21%
OATP1B3 inhibitior + 0.9581 95.81%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6771 67.71%
BSEP inhibitior + 0.9621 96.21%
P-glycoprotein inhibitior + 0.7230 72.30%
P-glycoprotein substrate + 0.7384 73.84%
CYP3A4 substrate + 0.7018 70.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8748 87.48%
CYP3A4 inhibition - 0.8884 88.84%
CYP2C9 inhibition - 0.8502 85.02%
CYP2C19 inhibition - 0.8878 88.78%
CYP2D6 inhibition - 0.9301 93.01%
CYP1A2 inhibition - 0.7830 78.30%
CYP2C8 inhibition + 0.5110 51.10%
CYP inhibitory promiscuity - 0.9738 97.38%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4741 47.41%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9361 93.61%
Skin irritation - 0.5734 57.34%
Skin corrosion - 0.9151 91.51%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4592 45.92%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5801 58.01%
skin sensitisation - 0.8687 86.87%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5809 58.09%
Acute Oral Toxicity (c) I 0.4152 41.52%
Estrogen receptor binding + 0.7977 79.77%
Androgen receptor binding + 0.7359 73.59%
Thyroid receptor binding - 0.5543 55.43%
Glucocorticoid receptor binding + 0.7975 79.75%
Aromatase binding + 0.6508 65.08%
PPAR gamma + 0.5964 59.64%
Honey bee toxicity - 0.7348 73.48%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9869 98.69%

Targets

Top

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 99.46% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.64% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.45% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.66% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.57% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.44% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.49% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.45% 96.09%
CHEMBL4208 P20618 Proteasome component C5 89.89% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.35% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.95% 96.77%
CHEMBL2581 P07339 Cathepsin D 88.36% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.19% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.45% 93.04%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.04% 94.80%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.99% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.45% 90.24%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.96% 93.40%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.31% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.00% 91.07%
CHEMBL1871 P10275 Androgen Receptor 81.95% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.18% 92.94%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.83% 85.11%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.16% 80.00%

Plants that contains it

Top
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

Top
PubChem 163027325
LOTUS LTS0270274
wikiData Q103815984