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(4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone

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 ef684fc3-835d-4608-8e42-0f2bbee0ddc4
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name (4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone
SMILES (Canonical) CCCCCC(=O)C1=C2C(=C3C(=C1O)C(C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)C(C)C)C(C5C(=O)C(C(=O)C(C5(O2)O)(C)C)(C)C)C(C)C
SMILES (Isomeric) CCCCCC(=O)C1=C2C(=C3C(=C1O)[C@H](C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)C(C)C)[C@H]([C@@H]5C(=O)C(C(=O)C([C@]5(O2)O)(C)C)(C)C)C(C)C
InChI InChI=1S/C40H54O9/c1-14-15-16-17-20(41)23-28(42)24-21(18(2)3)26-31(43)36(6,7)34(45)38(10,11)33(26)48-29(24)25-22(19(4)5)27-32(44)37(8,9)35(46)39(12,13)40(27,47)49-30(23)25/h18-19,21-22,27,42,47H,14-17H2,1-13H3/t21-,22-,27-,40+/m1/s1
InChI Key VCHNRICAPWWRIS-SBMKCSHNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H54O9
Molecular Weight 678.80 g/mol
Exact Mass 678.37678330 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 7.90
Atomic LogP (AlogP) 7.39
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9808 98.08%
Caco-2 - 0.7973 79.73%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8402 84.02%
OATP2B1 inhibitior - 0.5734 57.34%
OATP1B1 inhibitior + 0.7905 79.05%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7507 75.07%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.6004 60.04%
CYP3A4 substrate + 0.6774 67.74%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8540 85.40%
CYP3A4 inhibition - 0.5081 50.81%
CYP2C9 inhibition - 0.6735 67.35%
CYP2C19 inhibition - 0.7496 74.96%
CYP2D6 inhibition - 0.8738 87.38%
CYP1A2 inhibition - 0.6176 61.76%
CYP2C8 inhibition + 0.5905 59.05%
CYP inhibitory promiscuity - 0.6227 62.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5585 55.85%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.8744 87.44%
Skin irritation - 0.6105 61.05%
Skin corrosion - 0.9215 92.15%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6195 61.95%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.7617 76.17%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6548 65.48%
Acute Oral Toxicity (c) III 0.6116 61.16%
Estrogen receptor binding + 0.7529 75.29%
Androgen receptor binding + 0.7420 74.20%
Thyroid receptor binding + 0.6056 60.56%
Glucocorticoid receptor binding + 0.7433 74.33%
Aromatase binding + 0.7312 73.12%
PPAR gamma + 0.7335 73.35%
Honey bee toxicity - 0.8722 87.22%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5404 54.04%
Fish aquatic toxicity + 0.9975 99.75%

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 99.11% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.95% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.77% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 98.66% 83.82%
CHEMBL230 P35354 Cyclooxygenase-2 98.24% 89.63%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.53% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.84% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.54% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.66% 99.23%
CHEMBL325 Q13547 Histone deacetylase 1 93.33% 95.92%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 90.77% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.52% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.92% 93.99%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.71% 91.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.69% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.97% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.78% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 85.24% 94.75%
CHEMBL5255 O00206 Toll-like receptor 4 84.46% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.51% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.36% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.96% 89.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.51% 92.78%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.36% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.22% 98.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.87% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.78% 96.47%

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.
Corymbia scabrida

Cross-Links

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PubChem 25111940
LOTUS LTS0210209
wikiData Q105283694