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(1'S,2S,5S,6R,10'Z,12'E,14'R,16'E,19'S)-6,6'-diethyl-7'-hydroxy-10'-(hydroxymethyl)-5,14',16'-trimethylspiro[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 f721ac33-af4b-4178-8e6d-793b399dbfb4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
IUPAC Name (1'S,2S,5S,6R,10'Z,12'E,14'R,16'E,19'S)-6,6'-diethyl-7'-hydroxy-10'-(hydroxymethyl)-5,14',16'-trimethylspiro[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/C35H50O4/c1-6-28-18-31-30(19-32(28)37)29(22-36)10-8-9-23(3)15-24(4)11-12-26-16-27(17-33(31)38)21-35(20-26)14-13-25(5)34(7-2)39-35/h8-11,18-19,23,25-27,34,36-37H,6-7,12-17,20-22H2,1-5H3/b9-8+,24-11+,29-10+/t23-,25-,26+,27+,34+,35-/m0/s1
InChI Key WBCISIGINBDRFM-CIZNTZCXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H50O4
Molecular Weight 534.80 g/mol
Exact Mass 534.37091007 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 7.50
Atomic LogP (AlogP) 8.22
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

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'Z,12'E,14'R,16'E,19'S)-6,6'-diethyl-7'-hydroxy-10'-(hydroxymethyl)-5,14',16'-trimethylspiro[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 + 0.9923 99.23%
Caco-2 - 0.7537 75.37%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8440 84.40%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8303 83.03%
OATP1B3 inhibitior + 0.9103 91.03%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7026 70.26%
BSEP inhibitior + 0.9879 98.79%
P-glycoprotein inhibitior + 0.8263 82.63%
P-glycoprotein substrate + 0.6311 63.11%
CYP3A4 substrate + 0.6997 69.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8143 81.43%
CYP3A4 inhibition + 0.7538 75.38%
CYP2C9 inhibition - 0.8058 80.58%
CYP2C19 inhibition - 0.6429 64.29%
CYP2D6 inhibition - 0.8881 88.81%
CYP1A2 inhibition + 0.5350 53.50%
CYP2C8 inhibition + 0.7495 74.95%
CYP inhibitory promiscuity - 0.5948 59.48%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.7110 71.10%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9402 94.02%
Skin irritation - 0.7718 77.18%
Skin corrosion - 0.9698 96.98%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8763 87.63%
Micronuclear - 0.9200 92.00%
Hepatotoxicity + 0.6158 61.58%
skin sensitisation - 0.8105 81.05%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7614 76.14%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7320 73.20%
Acute Oral Toxicity (c) III 0.6015 60.15%
Estrogen receptor binding + 0.8999 89.99%
Androgen receptor binding + 0.7076 70.76%
Thyroid receptor binding + 0.6033 60.33%
Glucocorticoid receptor binding + 0.8895 88.95%
Aromatase binding + 0.7643 76.43%
PPAR gamma + 0.6353 63.53%
Honey bee toxicity - 0.6676 66.76%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9917 99.17%

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 99.68% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.16% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.33% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.20% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.83% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.74% 96.38%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.19% 94.80%
CHEMBL226 P30542 Adenosine A1 receptor 92.00% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.98% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.00% 96.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 90.99% 83.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.25% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.64% 92.62%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.36% 91.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.95% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.39% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.81% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.07% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.85% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.81% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.60% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.41% 93.04%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.89% 96.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.62% 99.15%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.10% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 80.05% 94.75%

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 163191291
LOTUS LTS0159917
wikiData Q105300641