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(1'R,2R,4S,5'R,6'R,7'S,10'R)-7-methoxy-6,8,8,10'-tetramethyl-4,7'-di(propan-2-yl)spiro[3,4-dihydrochromene-2,4'-tricyclo[4.4.0.01,5]decane]-5-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 83c2bbc2-fc53-42a9-ae4c-70f408b233dd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1'R,2R,4S,5'R,6'R,7'S,10'R)-7-methoxy-6,8,8,10'-tetramethyl-4,7'-di(propan-2-yl)spiro[3,4-dihydrochromene-2,4'-tricyclo[4.4.0.01,5]decane]-5-one
SMILES (Canonical) CC1CCC(C2C13C2C4(CC3)CC(C5=C(O4)C(C(=C(C5=O)C)OC)(C)C)C(C)C)C(C)C
SMILES (Isomeric) C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2[C@@]4(CC3)C[C@H](C5=C(O4)C(C(=C(C5=O)C)OC)(C)C)C(C)C)C(C)C
InChI InChI=1S/C29H44O3/c1-15(2)19-11-10-17(5)29-13-12-28(24(29)22(19)29)14-20(16(3)4)21-23(30)18(6)25(31-9)27(7,8)26(21)32-28/h15-17,19-20,22,24H,10-14H2,1-9H3/t17-,19+,20+,22-,24+,28-,29-/m1/s1
InChI Key XBSMHEDXNOIMGC-YQZUZNDKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44O3
Molecular Weight 440.70 g/mol
Exact Mass 440.32904526 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.93
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1'R,2R,4S,5'R,6'R,7'S,10'R)-7-methoxy-6,8,8,10'-tetramethyl-4,7'-di(propan-2-yl)spiro[3,4-dihydrochromene-2,4'-tricyclo[4.4.0.01,5]decane]-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9952 99.52%
Caco-2 + 0.5976 59.76%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6764 67.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8687 86.87%
OATP1B3 inhibitior + 0.9847 98.47%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.6842 68.42%
P-glycoprotein inhibitior + 0.5919 59.19%
P-glycoprotein substrate - 0.5720 57.20%
CYP3A4 substrate + 0.6728 67.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8180 81.80%
CYP3A4 inhibition - 0.8539 85.39%
CYP2C9 inhibition - 0.6846 68.46%
CYP2C19 inhibition - 0.6497 64.97%
CYP2D6 inhibition - 0.9282 92.82%
CYP1A2 inhibition - 0.5944 59.44%
CYP2C8 inhibition - 0.6470 64.70%
CYP inhibitory promiscuity - 0.7712 77.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5950 59.50%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.8529 85.29%
Skin irritation - 0.6159 61.59%
Skin corrosion - 0.9446 94.46%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5952 59.52%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.5043 50.43%
skin sensitisation - 0.6555 65.55%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.7211 72.11%
Acute Oral Toxicity (c) III 0.4575 45.75%
Estrogen receptor binding + 0.8683 86.83%
Androgen receptor binding + 0.6908 69.08%
Thyroid receptor binding + 0.6947 69.47%
Glucocorticoid receptor binding + 0.8427 84.27%
Aromatase binding + 0.7482 74.82%
PPAR gamma + 0.7670 76.70%
Honey bee toxicity - 0.7557 75.57%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9710 97.10%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.04% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.32% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.14% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 92.82% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.30% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.98% 95.89%
CHEMBL1871 P10275 Androgen Receptor 89.57% 96.43%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.88% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.37% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.71% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.63% 91.24%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.43% 93.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.68% 92.88%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.69% 94.66%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.95% 99.18%
CHEMBL321 P14780 Matrix metalloproteinase 9 84.95% 92.12%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 84.69% 99.17%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.64% 97.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.33% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.06% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.99% 94.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.68% 86.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.64% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.12% 96.47%
CHEMBL325 Q13547 Histone deacetylase 1 82.01% 95.92%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.28% 98.99%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.20% 95.71%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.98% 96.31%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.70% 96.61%

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.
Baeckea frutescens

Cross-Links

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PubChem 145974225
LOTUS LTS0030233
wikiData Q105324657