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[2-[8,12-Dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-11-oxo-8-(2-oxopropyl)-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate

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 4b6119c2-b20f-41bc-9100-dad5cebfa308
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name [2-[8,12-dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-11-oxo-8-(2-oxopropyl)-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
SMILES (Canonical) CCC(C)C(C(C)C1=CC(=O)C2=C(C1(CC(=O)C)O)OC3(CCC4C(C3C2O)(CCC(O4)C(C)(C)O)C)C)OC(=O)C
SMILES (Isomeric) CCC(C)C(C(C)C1=CC(=O)C2=C(C1(CC(=O)C)O)OC3(CCC4C(C3C2O)(CCC(O4)C(C)(C)O)C)C)OC(=O)C
InChI InChI=1S/C33H50O9/c1-10-17(2)27(40-20(5)35)19(4)21-15-22(36)25-26(37)28-31(8)13-11-23(30(6,7)38)41-24(31)12-14-32(28,9)42-29(25)33(21,39)16-18(3)34/h15,17,19,23-24,26-28,37-39H,10-14,16H2,1-9H3
InChI Key YJGGIEJHHZMGCM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H50O9
Molecular Weight 590.70 g/mol
Exact Mass 590.34548317 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.96
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[8,12-Dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-11-oxo-8-(2-oxopropyl)-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9804 98.04%
Caco-2 - 0.7825 78.25%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8219 82.19%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8691 86.91%
OATP1B3 inhibitior - 0.2495 24.95%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9175 91.75%
P-glycoprotein inhibitior + 0.7734 77.34%
P-glycoprotein substrate + 0.6495 64.95%
CYP3A4 substrate + 0.7131 71.31%
CYP2C9 substrate - 0.8027 80.27%
CYP2D6 substrate - 0.9006 90.06%
CYP3A4 inhibition + 0.6588 65.88%
CYP2C9 inhibition - 0.8719 87.19%
CYP2C19 inhibition - 0.8863 88.63%
CYP2D6 inhibition - 0.9397 93.97%
CYP1A2 inhibition - 0.9211 92.11%
CYP2C8 inhibition + 0.6241 62.41%
CYP inhibitory promiscuity - 0.9064 90.64%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5905 59.05%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9228 92.28%
Skin irritation + 0.5739 57.39%
Skin corrosion - 0.9332 93.32%
Ames mutagenesis - 0.5724 57.24%
Human Ether-a-go-go-Related Gene inhibition - 0.4406 44.06%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5118 51.18%
skin sensitisation - 0.8377 83.77%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6424 64.24%
Acute Oral Toxicity (c) III 0.5052 50.52%
Estrogen receptor binding + 0.6605 66.05%
Androgen receptor binding + 0.7107 71.07%
Thyroid receptor binding - 0.5628 56.28%
Glucocorticoid receptor binding + 0.7824 78.24%
Aromatase binding + 0.7448 74.48%
PPAR gamma + 0.6888 68.88%
Honey bee toxicity - 0.7884 78.84%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9904 99.04%

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 99.57% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.20% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.99% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.71% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 93.51% 89.63%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.77% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.01% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.00% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.77% 92.62%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.42% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.10% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.34% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.66% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.58% 82.69%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.18% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.03% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.35% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.79% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.11% 93.04%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.74% 97.28%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.71% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.69% 96.95%
CHEMBL204 P00734 Thrombin 82.87% 96.01%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.65% 89.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.47% 97.09%

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 85083523
LOTUS LTS0203369
wikiData Q105349235