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Benzo[d]xanthen-9, 1,2,3,4,4a,5,6,7,7a,8-decahyd ro-3-hydroxy-4,4,7,7a-tetramethyl-10-(1-methyl-2-oxo-3-pent enyl)-, [3S-[3alpha,4aalpha,4abeta,7alpha,7aalpha,10(1R*,3E),13aS*]]-

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 78e2e884-f9f5-4fe1-911d-fc9005817762
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
IUPAC Name (11S,14S,16S)-16-hydroxy-10,11,15,15-tetramethyl-5-[(E)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H36O5/c1-7-8-19(28)16(3)17-13-20(29)18-14-26(6)15(2)9-10-21-25(4,5)22(30)11-12-27(21,26)32-24(18)23(17)31/h7-8,13,15-16,21-22,30H,9-12,14H2,1-6H3/b8-7+/t15-,16?,21-,22-,26?,27?/m0/s1
InChI Key UNXQMRVMBDHLTF-YGEXZCSYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H36O5
Molecular Weight 440.60 g/mol
Exact Mass 440.25627424 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.49
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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NSC629662
NSC-629662
Benzo[d]xanthen-9, 1,2,3,4,4a,5,6,7,7a,8-decahyd ro-3-hydroxy-4,4,7,7a-tetramethyl-10-(1-methyl-2-oxo-3-pent enyl)-, [3S-[3.alpha.,4a.alpha.,4a.beta.,7.alpha.,7a.alpha.,10(1R*,3E),13aS*]]-

2D Structure

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2D Structure of Benzo[d]xanthen-9, 1,2,3,4,4a,5,6,7,7a,8-decahyd ro-3-hydroxy-4,4,7,7a-tetramethyl-10-(1-methyl-2-oxo-3-pent enyl)-, [3S-[3alpha,4aalpha,4abeta,7alpha,7aalpha,10(1R*,3E),13aS*]]-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9885 98.85%
Caco-2 + 0.5383 53.83%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8119 81.19%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.8661 86.61%
OATP1B3 inhibitior + 0.9171 91.71%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5135 51.35%
BSEP inhibitior + 0.9543 95.43%
P-glycoprotein inhibitior + 0.6416 64.16%
P-glycoprotein substrate - 0.6601 66.01%
CYP3A4 substrate + 0.6623 66.23%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8731 87.31%
CYP3A4 inhibition - 0.6315 63.15%
CYP2C9 inhibition - 0.8956 89.56%
CYP2C19 inhibition - 0.8077 80.77%
CYP2D6 inhibition - 0.9398 93.98%
CYP1A2 inhibition - 0.8206 82.06%
CYP2C8 inhibition - 0.6929 69.29%
CYP inhibitory promiscuity - 0.9693 96.93%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6535 65.35%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9403 94.03%
Skin irritation + 0.5695 56.95%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.6954 69.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7146 71.46%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.7451 74.51%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6654 66.54%
Acute Oral Toxicity (c) III 0.5592 55.92%
Estrogen receptor binding + 0.7955 79.55%
Androgen receptor binding + 0.7180 71.80%
Thyroid receptor binding + 0.6259 62.59%
Glucocorticoid receptor binding + 0.8139 81.39%
Aromatase binding + 0.7431 74.31%
PPAR gamma + 0.6967 69.67%
Honey bee toxicity - 0.8119 81.19%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9731 97.31%

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
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.25% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.59% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.82% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.69% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.19% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.19% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.07% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.99% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 84.57% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.74% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.31% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.59% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.08% 85.31%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.65% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.29% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.58% 90.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.58% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.05% 97.14%

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 54612550
LOTUS LTS0129159
wikiData Q105276210