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(3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol

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 cbe0fd32-70a8-4b06-aeae-7e1b0f98679b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Sphenolobane diterpenoids
IUPAC Name (3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol
SMILES (Canonical) CC(=CC=CC(C)(C)O)C1CCC2(C1CCC3(C(C2)O3)C)C
SMILES (Isomeric) C/C(=C\C=C\C(C)(C)O)/[C@H]1CC[C@@]2([C@@H]1CC[C@]3([C@@H](C2)O3)C)C
InChI InChI=1S/C20H32O2/c1-14(7-6-10-18(2,3)21)15-8-11-19(4)13-17-20(5,22-17)12-9-16(15)19/h6-7,10,15-17,21H,8-9,11-13H2,1-5H3/b10-6+,14-7+/t15-,16-,17-,19+,20+/m1/s1
InChI Key UDVZMOTUBCVGTA-SDAHIRSCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H32O2
Molecular Weight 304.50 g/mol
Exact Mass 304.240230259 g/mol
Topological Polar Surface Area (TPSA) 32.80 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.63
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3E,5E)-6-[(1aR,2aS,5S,5aR,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]-2-methylhepta-3,5-dien-2-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9909 99.09%
Caco-2 + 0.7875 78.75%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.4032 40.32%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.9134 91.34%
OATP1B3 inhibitior + 0.9632 96.32%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.7633 76.33%
P-glycoprotein inhibitior - 0.8089 80.89%
P-glycoprotein substrate - 0.7425 74.25%
CYP3A4 substrate + 0.6503 65.03%
CYP2C9 substrate - 0.7847 78.47%
CYP2D6 substrate - 0.8045 80.45%
CYP3A4 inhibition - 0.8624 86.24%
CYP2C9 inhibition + 0.5272 52.72%
CYP2C19 inhibition + 0.5508 55.08%
CYP2D6 inhibition - 0.9269 92.69%
CYP1A2 inhibition + 0.6769 67.69%
CYP2C8 inhibition + 0.4682 46.82%
CYP inhibitory promiscuity - 0.8741 87.41%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6099 60.99%
Eye corrosion - 0.9527 95.27%
Eye irritation - 0.9726 97.26%
Skin irritation + 0.5254 52.54%
Skin corrosion - 0.9486 94.86%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6797 67.97%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation + 0.6609 66.09%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.5098 50.98%
Acute Oral Toxicity (c) III 0.7635 76.35%
Estrogen receptor binding + 0.5975 59.75%
Androgen receptor binding + 0.5191 51.91%
Thyroid receptor binding + 0.6792 67.92%
Glucocorticoid receptor binding + 0.5985 59.85%
Aromatase binding - 0.4921 49.21%
PPAR gamma - 0.5059 50.59%
Honey bee toxicity - 0.7419 74.19%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8443 84.43%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.07% 97.25%
CHEMBL236 P41143 Delta opioid receptor 93.71% 99.35%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.01% 96.61%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.19% 92.94%
CHEMBL233 P35372 Mu opioid receptor 91.65% 97.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.73% 91.11%
CHEMBL259 P32245 Melanocortin receptor 4 89.99% 95.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.90% 95.58%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.83% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.42% 96.09%
CHEMBL2061 P19793 Retinoid X receptor alpha 85.33% 91.67%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.19% 91.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.16% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.67% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.10% 97.14%
CHEMBL237 P41145 Kappa opioid receptor 83.25% 98.10%
CHEMBL2996 Q05655 Protein kinase C delta 83.21% 97.79%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.97% 94.78%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.27% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.11% 95.89%
CHEMBL1870 P28702 Retinoid X receptor beta 81.89% 95.00%
CHEMBL240 Q12809 HERG 81.77% 89.76%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.03% 92.88%
CHEMBL1977 P11473 Vitamin D receptor 80.86% 99.43%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.30% 98.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.28% 89.00%
CHEMBL1871 P10275 Androgen Receptor 80.08% 96.43%

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.
Anastrophyllum donnianum

Cross-Links

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PubChem 11781684
LOTUS LTS0124955
wikiData Q105270548