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(1'S,2S,5S,6R,10'E,12'E,14'R,16'E,19'S)-6,6'-diethyl-7'-hydroxy-5,10',14',16'-tetramethylspiro[oxane-2,21'-tricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene]-3'-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 2c8d154d-c70f-4a2d-a063-81c40ba7d5ba
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
IUPAC Name (1'S,2S,5S,6R,10'E,12'E,14'R,16'E,19'S)-6,6'-diethyl-7'-hydroxy-5,10',14',16'-tetramethylspiro[oxane-2,21'-tricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene]-3'-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H50O3/c1-7-29-19-31-30(20-32(29)36)25(5)11-9-10-23(3)16-24(4)12-13-27-17-28(18-33(31)37)22-35(21-27)15-14-26(6)34(8-2)38-35/h9-12,19-20,23,26-28,34,36H,7-8,13-18,21-22H2,1-6H3/b10-9+,24-12+,25-11+/t23-,26-,27+,28+,34+,35-/m0/s1
InChI Key WBXQATTXCFLDLL-ASUPHBRISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H50O3
Molecular Weight 518.80 g/mol
Exact Mass 518.37599545 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 8.70
Atomic LogP (AlogP) 9.24
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1'S,2S,5S,6R,10'E,12'E,14'R,16'E,19'S)-6,6'-diethyl-7'-hydroxy-5,10',14',16'-tetramethylspiro[oxane-2,21'-tricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene]-3'-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.6799 67.99%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7633 76.33%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8329 83.29%
OATP1B3 inhibitior + 0.9510 95.10%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9892 98.92%
P-glycoprotein inhibitior + 0.8798 87.98%
P-glycoprotein substrate + 0.6268 62.68%
CYP3A4 substrate + 0.6938 69.38%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.7999 79.99%
CYP3A4 inhibition - 0.5066 50.66%
CYP2C9 inhibition - 0.7340 73.40%
CYP2C19 inhibition - 0.5220 52.20%
CYP2D6 inhibition - 0.9057 90.57%
CYP1A2 inhibition - 0.6189 61.89%
CYP2C8 inhibition + 0.7425 74.25%
CYP inhibitory promiscuity - 0.5923 59.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6735 67.35%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9478 94.78%
Skin irritation - 0.7201 72.01%
Skin corrosion - 0.9573 95.73%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8748 87.48%
Micronuclear - 0.9400 94.00%
Hepatotoxicity + 0.6158 61.58%
skin sensitisation - 0.6675 66.75%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7403 74.03%
Acute Oral Toxicity (c) III 0.5527 55.27%
Estrogen receptor binding + 0.8726 87.26%
Androgen receptor binding + 0.6736 67.36%
Thyroid receptor binding + 0.5789 57.89%
Glucocorticoid receptor binding + 0.8896 88.96%
Aromatase binding + 0.7650 76.50%
PPAR gamma + 0.6723 67.23%
Honey bee toxicity - 0.6660 66.60%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9953 99.53%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 99.75% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.26% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.01% 97.25%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 95.58% 83.57%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.30% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.53% 96.38%
CHEMBL2581 P07339 Cathepsin D 94.16% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.97% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.49% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.30% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.22% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.36% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.18% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.64% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.55% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.80% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.36% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.22% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.80% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 83.46% 94.75%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.43% 85.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.30% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.91% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.75% 96.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.35% 91.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.23% 90.93%

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 163193548
LOTUS LTS0025597
wikiData Q105301142