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[(2R,3E,5R)-2,5-dihydroxy-6-[(1R,2R,3R,5S,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-dienyl] acetate

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 3e99710f-3423-49bb-a0c7-3854dba0a18a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids
IUPAC Name [(2R,3E,5R)-2,5-dihydroxy-6-[(1R,2R,3R,5S,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-dienyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H34O5/c1-12-6-7-16-19(12)20-15(10-18(25)22(16,20)5)13(2)17(24)8-9-21(4,26)11-27-14(3)23/h8-9,12,15-20,24-26H,2,6-7,10-11H2,1,3-5H3/b9-8+/t12-,15+,16+,17-,18+,19-,20+,21-,22+/m1/s1
InChI Key UXICUUKBZBBBOI-KXBQKNKASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H34O5
Molecular Weight 378.50 g/mol
Exact Mass 378.24062418 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3E,5R)-2,5-dihydroxy-6-[(1R,2R,3R,5S,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-dienyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9746 97.46%
Caco-2 - 0.7293 72.93%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6262 62.62%
OATP2B1 inhibitior - 0.8622 86.22%
OATP1B1 inhibitior + 0.8916 89.16%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6593 65.93%
BSEP inhibitior - 0.6101 61.01%
P-glycoprotein inhibitior - 0.7133 71.33%
P-glycoprotein substrate - 0.5703 57.03%
CYP3A4 substrate + 0.7101 71.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.7956 79.56%
CYP2C9 inhibition - 0.7727 77.27%
CYP2C19 inhibition - 0.8489 84.89%
CYP2D6 inhibition - 0.9108 91.08%
CYP1A2 inhibition - 0.7332 73.32%
CYP2C8 inhibition + 0.6368 63.68%
CYP inhibitory promiscuity - 0.9251 92.51%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6565 65.65%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9592 95.92%
Skin irritation + 0.5385 53.85%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6944 69.44%
Human Ether-a-go-go-Related Gene inhibition - 0.4581 45.81%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5603 56.03%
skin sensitisation - 0.7849 78.49%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7165 71.65%
Acute Oral Toxicity (c) III 0.6272 62.72%
Estrogen receptor binding + 0.8119 81.19%
Androgen receptor binding + 0.6251 62.51%
Thyroid receptor binding + 0.6259 62.59%
Glucocorticoid receptor binding + 0.7107 71.07%
Aromatase binding + 0.6463 64.63%
PPAR gamma - 0.5246 52.46%
Honey bee toxicity - 0.5465 54.65%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9708 97.08%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.63% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.19% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.69% 96.95%
CHEMBL2581 P07339 Cathepsin D 93.92% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.19% 97.25%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.69% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 92.62% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.57% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.53% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.05% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.96% 90.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.82% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.67% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.12% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.86% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.99% 86.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.54% 85.31%
CHEMBL221 P23219 Cyclooxygenase-1 85.47% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.05% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.70% 89.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.26% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.33% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.99% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.92% 94.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.67% 98.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.21% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.07% 93.56%

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.
There are no matching plants.

Cross-Links

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PubChem 163189995
LOTUS LTS0110055
wikiData Q105280825