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[4,5-Dihydroxy-6-[[1-hydroxy-3,8-dimethyl-5-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-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 eb0f84a7-587a-418e-b889-7ed9acb97e8a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids
IUPAC Name [4,5-dihydroxy-6-[[1-hydroxy-3,8-dimethyl-5-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H40O7/c1-14(2)8-7-9-15(3)19-11-10-16(4)22-20(19)12-17(5)26(24(22)30)34-27-25(31)23(29)21(13-32-27)33-18(6)28/h8,12,15-16,19,21,23,25,27,29-31H,7,9-11,13H2,1-6H3
InChI Key PBEGRWWDFRSYRG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H40O7
Molecular Weight 476.60 g/mol
Exact Mass 476.27740361 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-6-[[1-hydroxy-3,8-dimethyl-5-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-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 + 0.9433 94.33%
Caco-2 - 0.6918 69.18%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8707 87.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8296 82.96%
OATP1B3 inhibitior + 0.8073 80.73%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.4793 47.93%
P-glycoprotein inhibitior - 0.4403 44.03%
P-glycoprotein substrate + 0.5166 51.66%
CYP3A4 substrate + 0.6711 67.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8634 86.34%
CYP3A4 inhibition - 0.7759 77.59%
CYP2C9 inhibition - 0.6313 63.13%
CYP2C19 inhibition + 0.7220 72.20%
CYP2D6 inhibition - 0.7342 73.42%
CYP1A2 inhibition + 0.9394 93.94%
CYP2C8 inhibition - 0.5603 56.03%
CYP inhibitory promiscuity - 0.7095 70.95%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7436 74.36%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9394 93.94%
Skin irritation - 0.7786 77.86%
Skin corrosion - 0.9599 95.99%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5820 58.20%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6197 61.97%
skin sensitisation - 0.8223 82.23%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9418 94.18%
Acute Oral Toxicity (c) III 0.5086 50.86%
Estrogen receptor binding + 0.7573 75.73%
Androgen receptor binding + 0.7081 70.81%
Thyroid receptor binding - 0.4924 49.24%
Glucocorticoid receptor binding + 0.7348 73.48%
Aromatase binding + 0.5454 54.54%
PPAR gamma + 0.6073 60.73%
Honey bee toxicity - 0.7785 77.85%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9973 99.73%

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 99.14% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.24% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.31% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.95% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.51% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.07% 99.17%
CHEMBL4581 P52732 Kinesin-like protein 1 89.73% 93.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.46% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.81% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.95% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.41% 91.24%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.74% 90.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.42% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.98% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.55% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.87% 96.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.84% 89.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.28% 94.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.92% 94.80%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.60% 99.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.54% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.04% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.03% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.57% 93.10%
CHEMBL5028 O14672 ADAM10 80.41% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.17% 96.00%

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.
There are no matching plants.

Cross-Links

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PubChem 72976587
LOTUS LTS0162113
wikiData Q105205116