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[3-[6-(4,7-Dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl)heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-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 98e92e79-2620-42a6-be1c-becf049ee574
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids
IUPAC Name [3-[6-(4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl)heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate
SMILES (Canonical) CC1=CC2C(CC1)C(=CCC2C(C)CCCC(C)C3OCC4C(C(C(C(O4)O3)O)OC(=O)C)O)C
SMILES (Isomeric) CC1=CC2C(CC1)C(=CCC2C(C)CCCC(C)C3OCC4C(C(C(C(O4)O3)O)OC(=O)C)O)C
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)27-32-14-23-24(30)26(33-19(5)29)25(31)28(34-23)35-27/h10,13,16,18,20-28,30-31H,6-9,11-12,14H2,1-5H3
InChI Key RRGFNINTSUEEEO-UHFFFAOYSA-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) 94.40 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 [3-[6-(4,7-Dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl)heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-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 + 0.9084 90.84%
Caco-2 - 0.7744 77.44%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7565 75.65%
OATP2B1 inhibitior - 0.8617 86.17%
OATP1B1 inhibitior + 0.8899 88.99%
OATP1B3 inhibitior + 0.8550 85.50%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.4947 49.47%
P-glycoprotein inhibitior + 0.5784 57.84%
P-glycoprotein substrate + 0.5515 55.15%
CYP3A4 substrate + 0.6789 67.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8668 86.68%
CYP3A4 inhibition - 0.8750 87.50%
CYP2C9 inhibition - 0.8948 89.48%
CYP2C19 inhibition - 0.8450 84.50%
CYP2D6 inhibition - 0.9137 91.37%
CYP1A2 inhibition - 0.7141 71.41%
CYP2C8 inhibition - 0.5851 58.51%
CYP inhibitory promiscuity - 0.8516 85.16%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7355 73.55%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9341 93.41%
Skin irritation - 0.6876 68.76%
Skin corrosion - 0.9598 95.98%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6896 68.96%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5132 51.32%
skin sensitisation - 0.8705 87.05%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7266 72.66%
Acute Oral Toxicity (c) III 0.5056 50.56%
Estrogen receptor binding + 0.5948 59.48%
Androgen receptor binding + 0.5420 54.20%
Thyroid receptor binding - 0.6256 62.56%
Glucocorticoid receptor binding + 0.5693 56.93%
Aromatase binding + 0.5324 53.24%
PPAR gamma + 0.5753 57.53%
Honey bee toxicity - 0.8091 80.91%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9704 97.04%

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 97.44% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.06% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.27% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.62% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 91.52% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.80% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.60% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.56% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.05% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.72% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.94% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.50% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.43% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.41% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.24% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.41% 90.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.83% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.22% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.20% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.16% 97.21%
CHEMBL226 P30542 Adenosine A1 receptor 80.77% 95.93%
CHEMBL5028 O14672 ADAM10 80.46% 97.50%

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 73836568
LOTUS LTS0068151
wikiData Q105244013