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(1R,2'S,3aR,3'aS,5R,6'S,7'S,7aR,7'aS)-2',6'-dihydroxy-3a,3'a,7',7a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]spiro[2,3,6,7-tetrahydro-1H-indene-5,3'-2,4,5,6,7,7a-hexahydro-1H-indene]-4-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 e1bb4dae-1892-4a04-83a7-984df0b743d3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1R,2'S,3aR,3'aS,5R,6'S,7'S,7aR,7'aS)-2',6'-dihydroxy-3a,3'a,7',7a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]spiro[2,3,6,7-tetrahydro-1H-indene-5,3'-2,4,5,6,7,7a-hexahydro-1H-indene]-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H50O3/c1-18(2)9-8-10-19(3)21-11-13-28(7)25(32)29(16-15-26(21,28)5)24(31)17-22-20(4)23(30)12-14-27(22,29)6/h18-24,30-31H,8-17H2,1-7H3/t19-,20+,21-,22+,23+,24+,26-,27+,28+,29-/m1/s1
InChI Key IMRAICJHRXRWPL-ZDVOQKQISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O3
Molecular Weight 446.70 g/mol
Exact Mass 446.37599545 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.40
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2'S,3aR,3'aS,5R,6'S,7'S,7aR,7'aS)-2',6'-dihydroxy-3a,3'a,7',7a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]spiro[2,3,6,7-tetrahydro-1H-indene-5,3'-2,4,5,6,7,7a-hexahydro-1H-indene]-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9969 99.69%
Caco-2 + 0.5902 59.02%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7588 75.88%
OATP2B1 inhibitior - 0.5805 58.05%
OATP1B1 inhibitior + 0.8942 89.42%
OATP1B3 inhibitior + 0.9666 96.66%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.4866 48.66%
P-glycoprotein inhibitior - 0.6713 67.13%
P-glycoprotein substrate + 0.6242 62.42%
CYP3A4 substrate + 0.6708 67.08%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.6804 68.04%
CYP3A4 inhibition - 0.8897 88.97%
CYP2C9 inhibition - 0.7949 79.49%
CYP2C19 inhibition - 0.8841 88.41%
CYP2D6 inhibition - 0.9766 97.66%
CYP1A2 inhibition - 0.8492 84.92%
CYP2C8 inhibition - 0.7714 77.14%
CYP inhibitory promiscuity - 0.9091 90.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6472 64.72%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9359 93.59%
Skin irritation + 0.6143 61.43%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.7628 76.28%
Human Ether-a-go-go-Related Gene inhibition - 0.6096 60.96%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.6804 68.04%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8090 80.90%
Acute Oral Toxicity (c) I 0.3615 36.15%
Estrogen receptor binding + 0.7366 73.66%
Androgen receptor binding + 0.7822 78.22%
Thyroid receptor binding + 0.6566 65.66%
Glucocorticoid receptor binding + 0.7818 78.18%
Aromatase binding + 0.5390 53.90%
PPAR gamma - 0.5894 58.94%
Honey bee toxicity - 0.8351 83.51%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9735 97.35%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.17% 96.09%
CHEMBL325 Q13547 Histone deacetylase 1 95.68% 95.92%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.61% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.27% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 94.16% 94.75%
CHEMBL2581 P07339 Cathepsin D 93.52% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.29% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.81% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.29% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.50% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.90% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 87.26% 98.03%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.88% 85.31%
CHEMBL1907 P15144 Aminopeptidase N 85.79% 93.31%
CHEMBL2996 Q05655 Protein kinase C delta 85.28% 97.79%
CHEMBL1871 P10275 Androgen Receptor 84.22% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 83.49% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.11% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.78% 93.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.67% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.62% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 81.01% 98.10%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.65% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.63% 93.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.59% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.49% 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.
Euphorbia officinarum

Cross-Links

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PubChem 44429427
LOTUS LTS0005952
wikiData Q105115882