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[(3bS,6S,7R,9aR)-7-acetyloxy-3b-(acetyloxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl 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 b42cdb46-070d-43d8-96bf-802199e0c2b9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids
IUPAC Name [(3bS,6S,7R,9aR)-7-acetyloxy-3b-(acetyloxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC1(C2CCC3(C(C2(CC(=O)C1OC(=O)C)C)CCC4=COC=C43)COC(=O)C)C
SMILES (Isomeric) CC(=O)OC[C@]1([C@H](C(=O)C[C@]2(C1CC[C@@]3(C2CCC4=COC=C43)COC(=O)C)C)OC(=O)C)C
InChI InChI=1S/C26H34O8/c1-15(27)32-13-25(5)21-8-9-26(14-33-16(2)28)19-12-31-11-18(19)6-7-22(26)24(21,4)10-20(30)23(25)34-17(3)29/h11-12,21-23H,6-10,13-14H2,1-5H3/t21?,22?,23-,24-,25+,26+/m0/s1
InChI Key DROVIZCBNUEQBB-JJQRHVSHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H34O8
Molecular Weight 474.50 g/mol
Exact Mass 474.22536804 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.53
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3bS,6S,7R,9aR)-7-acetyloxy-3b-(acetyloxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9858 98.58%
Caco-2 - 0.6783 67.83%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7868 78.68%
OATP2B1 inhibitior - 0.8650 86.50%
OATP1B1 inhibitior + 0.7911 79.11%
OATP1B3 inhibitior + 0.9575 95.75%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9467 94.67%
P-glycoprotein inhibitior + 0.8275 82.75%
P-glycoprotein substrate - 0.7428 74.28%
CYP3A4 substrate + 0.6845 68.45%
CYP2C9 substrate - 0.5839 58.39%
CYP2D6 substrate - 0.8149 81.49%
CYP3A4 inhibition - 0.7663 76.63%
CYP2C9 inhibition - 0.6568 65.68%
CYP2C19 inhibition + 0.5110 51.10%
CYP2D6 inhibition - 0.9556 95.56%
CYP1A2 inhibition - 0.8111 81.11%
CYP2C8 inhibition + 0.5127 51.27%
CYP inhibitory promiscuity - 0.7411 74.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5691 56.91%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.7894 78.94%
Skin corrosion - 0.9561 95.61%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7718 77.18%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.9164 91.64%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.6114 61.14%
Acute Oral Toxicity (c) III 0.5237 52.37%
Estrogen receptor binding + 0.8470 84.70%
Androgen receptor binding + 0.6968 69.68%
Thyroid receptor binding + 0.5265 52.65%
Glucocorticoid receptor binding + 0.7916 79.16%
Aromatase binding + 0.7028 70.28%
PPAR gamma + 0.6314 63.14%
Honey bee toxicity - 0.7750 77.50%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5656 56.56%
Fish aquatic toxicity + 0.9937 99.37%

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 97.87% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.16% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.95% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.54% 96.09%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 88.19% 91.65%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.16% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.93% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.64% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.43% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.12% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.95% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.45% 95.71%
CHEMBL5028 O14672 ADAM10 83.50% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.09% 94.00%
CHEMBL2581 P07339 Cathepsin D 81.82% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.45% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.40% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 81.32% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.17% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.22% 96.77%

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 162916247
LOTUS LTS0247927
wikiData Q104987551