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(3,13-Dihydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-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 010351f6-84ae-4a68-b541-cbb02dd47c89
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name (3,13-dihydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) acetate
SMILES (Canonical) CC(C)C1CCC(C2C1C3C(CCC(C(CC2O3)(C)O)OC)(C)OC(=O)C)(C)O
SMILES (Isomeric) CC(C)C1CCC(C2C1C3C(CCC(C(CC2O3)(C)O)OC)(C)OC(=O)C)(C)O
InChI InChI=1S/C23H40O6/c1-13(2)15-8-10-21(4,25)19-16-12-22(5,26)17(27-7)9-11-23(6,29-14(3)24)20(28-16)18(15)19/h13,15-20,25-26H,8-12H2,1-7H3
InChI Key PYEOWRXHJUEZKP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H40O6
Molecular Weight 412.60 g/mol
Exact Mass 412.28248899 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.07
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3,13-Dihydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-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 + 0.9713 97.13%
Caco-2 - 0.5941 59.41%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7336 73.36%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.9059 90.59%
OATP1B3 inhibitior + 0.8748 87.48%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior + 0.5856 58.56%
P-glycoprotein inhibitior - 0.5708 57.08%
P-glycoprotein substrate - 0.6684 66.84%
CYP3A4 substrate + 0.6710 67.10%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate - 0.8522 85.22%
CYP3A4 inhibition - 0.6464 64.64%
CYP2C9 inhibition - 0.7283 72.83%
CYP2C19 inhibition - 0.7474 74.74%
CYP2D6 inhibition - 0.9616 96.16%
CYP1A2 inhibition - 0.5828 58.28%
CYP2C8 inhibition - 0.6331 63.31%
CYP inhibitory promiscuity - 0.9642 96.42%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9237 92.37%
Skin irritation - 0.5473 54.73%
Skin corrosion - 0.9050 90.50%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5633 56.33%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5097 50.97%
skin sensitisation - 0.8523 85.23%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.8561 85.61%
Acute Oral Toxicity (c) I 0.3808 38.08%
Estrogen receptor binding + 0.7984 79.84%
Androgen receptor binding + 0.5955 59.55%
Thyroid receptor binding + 0.6454 64.54%
Glucocorticoid receptor binding + 0.6625 66.25%
Aromatase binding + 0.6501 65.01%
PPAR gamma + 0.5741 57.41%
Honey bee toxicity - 0.6908 69.08%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.9023 90.23%

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 98.22% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.10% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.87% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.62% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 91.27% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.50% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.09% 97.14%
CHEMBL204 P00734 Thrombin 88.92% 96.01%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.06% 89.05%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.00% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.65% 92.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.56% 94.80%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.20% 97.47%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.96% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.77% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.66% 95.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.59% 89.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.27% 96.77%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.00% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.63% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.58% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.99% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.77% 95.71%
CHEMBL1937 Q92769 Histone deacetylase 2 80.56% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.54% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.12% 96.61%

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 74052401
LOTUS LTS0066958
wikiData Q105216556