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(1R,4S,8S,10R)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione

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 7e6679e7-3b7b-4362-a619-29cd66ed5e1b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name (1R,4S,8S,10R)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
SMILES (Canonical) CC(C)C(=O)C12CC(C(C(C1=O)(C(=O)C3=C2OC(C3)C(C)(C)O)CC=C(C)C)(C)C)CC=C(C)C
SMILES (Isomeric) CC(C)C(=O)[C@]12C[C@H](C([C@](C1=O)(C(=O)C3=C2O[C@@H](C3)C(C)(C)O)CC=C(C)C)(C)C)CC=C(C)C
InChI InChI=1S/C30H44O5/c1-17(2)11-12-20-16-29(23(31)19(5)6)25-21(15-22(35-25)28(9,10)34)24(32)30(26(29)33,27(20,7)8)14-13-18(3)4/h11,13,19-20,22,34H,12,14-16H2,1-10H3/t20-,22+,29+,30+/m1/s1
InChI Key VSDIWXQPEDKOLG-FYOZLPOHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O5
Molecular Weight 484.70 g/mol
Exact Mass 484.31887450 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.91
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4S,8S,10R)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9965 99.65%
Caco-2 - 0.5507 55.07%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7902 79.02%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8649 86.49%
OATP1B3 inhibitior + 0.8586 85.86%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7407 74.07%
P-glycoprotein inhibitior - 0.4456 44.56%
P-glycoprotein substrate - 0.5095 50.95%
CYP3A4 substrate + 0.6473 64.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition - 0.8779 87.79%
CYP2C9 inhibition - 0.7834 78.34%
CYP2C19 inhibition - 0.8412 84.12%
CYP2D6 inhibition - 0.9425 94.25%
CYP1A2 inhibition - 0.8156 81.56%
CYP2C8 inhibition - 0.6307 63.07%
CYP inhibitory promiscuity - 0.7537 75.37%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5200 52.00%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.8705 87.05%
Skin irritation - 0.5446 54.46%
Skin corrosion - 0.9061 90.61%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5326 53.26%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.6559 65.59%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5778 57.78%
Acute Oral Toxicity (c) III 0.4781 47.81%
Estrogen receptor binding + 0.6422 64.22%
Androgen receptor binding + 0.6321 63.21%
Thyroid receptor binding + 0.6341 63.41%
Glucocorticoid receptor binding + 0.6443 64.43%
Aromatase binding + 0.5600 56.00%
PPAR gamma + 0.7326 73.26%
Honey bee toxicity - 0.8236 82.36%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9749 97.49%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.56% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.33% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.16% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.89% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.79% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 93.36% 94.73%
CHEMBL2581 P07339 Cathepsin D 91.99% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.61% 92.62%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.18% 85.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.08% 97.09%
CHEMBL204 P00734 Thrombin 84.69% 96.01%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.35% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.75% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.05% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 82.82% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.44% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.28% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.07% 89.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.01% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.67% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.15% 90.08%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.06% 92.88%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.34% 94.00%

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.
Garcinia subelliptica

Cross-Links

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PubChem 162917433
LOTUS LTS0048333
wikiData Q105292134