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7,9,11,12-Tetrahydroxy-6'-(2-hydroxybutyl)-5',6,8,12,25-pentamethyl-18-(2-methylpropyl)spiro[2,22-dioxabicyclo[19.3.1]pentacosa-4,16-diene-23,2'-oxane]-3,19-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 40280ef6-ec76-459b-9059-b25065281b7f
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 7,9,11,12-tetrahydroxy-6'-(2-hydroxybutyl)-5',6,8,12,25-pentamethyl-18-(2-methylpropyl)spiro[2,22-dioxabicyclo[19.3.1]pentacosa-4,16-diene-23,2'-oxane]-3,19-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H68O10/c1-9-30(41)20-33-25(4)16-18-40(49-33)23-35-28(7)34(50-40)21-32(43)29(19-24(2)3)13-11-10-12-17-39(8,47)36(44)22-31(42)27(6)38(46)26(5)14-15-37(45)48-35/h11,13-15,24-31,33-36,38,41-42,44,46-47H,9-10,12,16-23H2,1-8H3
InChI Key SBOPLQKQLAXMJW-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H68O10
Molecular Weight 709.00 g/mol
Exact Mass 708.48124836 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.41
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,9,11,12-Tetrahydroxy-6'-(2-hydroxybutyl)-5',6,8,12,25-pentamethyl-18-(2-methylpropyl)spiro[2,22-dioxabicyclo[19.3.1]pentacosa-4,16-diene-23,2'-oxane]-3,19-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7384 73.84%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7516 75.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8000 80.00%
OATP1B3 inhibitior - 0.3889 38.89%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8673 86.73%
P-glycoprotein inhibitior + 0.7353 73.53%
P-glycoprotein substrate + 0.7272 72.72%
CYP3A4 substrate + 0.7047 70.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8973 89.73%
CYP3A4 inhibition + 0.5649 56.49%
CYP2C9 inhibition - 0.9233 92.33%
CYP2C19 inhibition - 0.8806 88.06%
CYP2D6 inhibition - 0.9585 95.85%
CYP1A2 inhibition - 0.9463 94.63%
CYP2C8 inhibition + 0.6380 63.80%
CYP inhibitory promiscuity - 0.9852 98.52%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6886 68.86%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9197 91.97%
Skin irritation - 0.5582 55.82%
Skin corrosion - 0.9167 91.67%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3948 39.48%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5351 53.51%
skin sensitisation - 0.8492 84.92%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8987 89.87%
Acute Oral Toxicity (c) III 0.4755 47.55%
Estrogen receptor binding + 0.7373 73.73%
Androgen receptor binding + 0.7229 72.29%
Thyroid receptor binding - 0.5184 51.84%
Glucocorticoid receptor binding + 0.7167 71.67%
Aromatase binding + 0.5611 56.11%
PPAR gamma + 0.6839 68.39%
Honey bee toxicity - 0.7487 74.87%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5332 53.32%
Fish aquatic toxicity + 0.9795 97.95%

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 99.83% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 99.77% 89.63%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.41% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.01% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.69% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.30% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.56% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.28% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.53% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.25% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.28% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.12% 89.00%
CHEMBL204 P00734 Thrombin 89.09% 96.01%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.40% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 87.10% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.50% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.32% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.29% 95.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.23% 93.04%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.63% 85.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.23% 92.62%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.22% 96.38%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.16% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.16% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.00% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.18% 90.71%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.82% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.62% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.52% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.18% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.17% 92.94%
CHEMBL1902 P62942 FK506-binding protein 1A 80.12% 97.05%

Plants that contains it

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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

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PubChem 72804581
LOTUS LTS0044795
wikiData Q104197146