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[(1S,3S,6R,7R,8R,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-8,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-7-yl] 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 eb2dbb5a-0090-4995-9bac-2437211b57c7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids
IUPAC Name [(1S,3S,6R,7R,8R,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-8,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-7-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44O7/c1-15-9-11-20-17(3)10-12-21(22(20)13-15)16(2)7-6-8-18(4)27-32-14-23-26(33-19(5)29)24(30)25(31)28(34-23)35-27/h10,13,16,18,20-28,30-31H,6-9,11-12,14H2,1-5H3/t16-,18-,20-,21+,22-,23-,24-,25-,26+,27+,28+/m1/s1
InChI Key UNPUXBUKESCWCN-CFWDBQGISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O7
Molecular Weight 492.60 g/mol
Exact Mass 492.30870374 g/mol
Topological Polar Surface Area (TPSA) 94.50 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.12
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3S,6R,7R,8R,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-8,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-7-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8085 80.85%
Caco-2 - 0.7734 77.34%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7891 78.91%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.8913 89.13%
OATP1B3 inhibitior + 0.9002 90.02%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.5711 57.11%
P-glycoprotein inhibitior - 0.4300 43.00%
P-glycoprotein substrate + 0.5606 56.06%
CYP3A4 substrate + 0.6868 68.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8700 87.00%
CYP3A4 inhibition - 0.9139 91.39%
CYP2C9 inhibition - 0.8999 89.99%
CYP2C19 inhibition - 0.8208 82.08%
CYP2D6 inhibition - 0.9123 91.23%
CYP1A2 inhibition - 0.5450 54.50%
CYP2C8 inhibition - 0.5908 59.08%
CYP inhibitory promiscuity - 0.9049 90.49%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7000 70.00%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9295 92.95%
Skin irritation - 0.6223 62.23%
Skin corrosion - 0.9613 96.13%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7182 71.82%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5132 51.32%
skin sensitisation - 0.8714 87.14%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7092 70.92%
Acute Oral Toxicity (c) III 0.5333 53.33%
Estrogen receptor binding + 0.6469 64.69%
Androgen receptor binding + 0.5467 54.67%
Thyroid receptor binding - 0.6242 62.42%
Glucocorticoid receptor binding + 0.6126 61.26%
Aromatase binding + 0.5578 55.78%
PPAR gamma + 0.5509 55.09%
Honey bee toxicity - 0.8125 81.25%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9778 97.78%

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 97.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.21% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.24% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.71% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 92.38% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.50% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.40% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.20% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.29% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.18% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.90% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.52% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.44% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.97% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.55% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.31% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.14% 90.71%
CHEMBL226 P30542 Adenosine A1 receptor 82.26% 95.93%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.10% 94.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.84% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.82% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.88% 97.21%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.58% 85.31%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.17% 95.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162971974
LOTUS LTS0135996
wikiData Q105276093