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8,12-Dihydroxy-9-(3-hydroxy-4-methylhexan-2-yl)-3-(2-hydroxypropan-2-yl)-8-methoxy-6a,12b-dimethyl-10-(2-oxopropyl)-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-11-one

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 4f1bf0ac-2bc0-40d1-983d-e631dc6a3c41
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name 8,12-dihydroxy-9-(3-hydroxy-4-methylhexan-2-yl)-3-(2-hydroxypropan-2-yl)-8-methoxy-6a,12b-dimethyl-10-(2-oxopropyl)-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-11-one
SMILES (Canonical) CCC(C)C(C(C)C1=C(C(=O)C2=C(C1(O)OC)OC3(CCC4C(C3C2O)(CCC(O4)C(C)(C)O)C)C)CC(=O)C)O
SMILES (Isomeric) CCC(C)C(C(C)C1=C(C(=O)C2=C(C1(O)OC)OC3(CCC4C(C3C2O)(CCC(O4)C(C)(C)O)C)C)CC(=O)C)O
InChI InChI=1S/C32H50O9/c1-10-16(2)24(34)18(4)23-19(15-17(3)33)25(35)22-26(36)27-30(7)13-11-20(29(5,6)37)40-21(30)12-14-31(27,8)41-28(22)32(23,38)39-9/h16,18,20-21,24,26-27,34,36-38H,10-15H2,1-9H3
InChI Key NZJKQPGUCNBBAC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O9
Molecular Weight 578.70 g/mol
Exact Mass 578.34548317 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 3.36
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8,12-Dihydroxy-9-(3-hydroxy-4-methylhexan-2-yl)-3-(2-hydroxypropan-2-yl)-8-methoxy-6a,12b-dimethyl-10-(2-oxopropyl)-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-11-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9747 97.47%
Caco-2 - 0.7564 75.64%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8162 81.62%
OATP2B1 inhibitior - 0.7202 72.02%
OATP1B1 inhibitior + 0.8574 85.74%
OATP1B3 inhibitior - 0.2851 28.51%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7607 76.07%
P-glycoprotein inhibitior + 0.7445 74.45%
P-glycoprotein substrate + 0.6154 61.54%
CYP3A4 substrate + 0.7048 70.48%
CYP2C9 substrate - 0.8027 80.27%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition - 0.5804 58.04%
CYP2C9 inhibition - 0.8530 85.30%
CYP2C19 inhibition - 0.8536 85.36%
CYP2D6 inhibition - 0.9307 93.07%
CYP1A2 inhibition - 0.8652 86.52%
CYP2C8 inhibition + 0.5358 53.58%
CYP inhibitory promiscuity - 0.8643 86.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5924 59.24%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9193 91.93%
Skin irritation - 0.5501 55.01%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5396 53.96%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5936 59.36%
skin sensitisation - 0.8404 84.04%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.5858 58.58%
Acute Oral Toxicity (c) III 0.4653 46.53%
Estrogen receptor binding + 0.6820 68.20%
Androgen receptor binding + 0.6846 68.46%
Thyroid receptor binding - 0.5523 55.23%
Glucocorticoid receptor binding + 0.7919 79.19%
Aromatase binding + 0.7684 76.84%
PPAR gamma + 0.6521 65.21%
Honey bee toxicity - 0.7929 79.29%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9874 98.74%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.51% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.21% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.79% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.28% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.87% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.79% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.45% 96.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.31% 92.88%
CHEMBL4040 P28482 MAP kinase ERK2 90.74% 83.82%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.60% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.99% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.11% 93.04%
CHEMBL204 P00734 Thrombin 88.07% 96.01%
CHEMBL1871 P10275 Androgen Receptor 88.03% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.07% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.58% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.38% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.29% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.20% 95.89%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 85.16% 96.09%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.89% 92.78%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.49% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.35% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.01% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.66% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.42% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.30% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.75% 89.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.89% 96.47%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.88% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.06% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.05% 96.90%

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 163074506
LOTUS LTS0053425
wikiData Q104193153