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7-Deacetoxyolepupuane

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 559c922f-f0b6-483d-8a4c-90cd261b7f11
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name [(1S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-yl] acetate
SMILES (Canonical) CC(=O)OC1C2C(=CO1)CCC3C2(CCCC3(C)C)C
SMILES (Isomeric) CC(=O)O[C@H]1[C@H]2C(=CO1)CC[C@@H]3[C@@]2(CCCC3(C)C)C
InChI InChI=1S/C17H26O3/c1-11(18)20-15-14-12(10-19-15)6-7-13-16(2,3)8-5-9-17(13,14)4/h10,13-15H,5-9H2,1-4H3/t13-,14+,15-,17-/m0/s1
InChI Key VTWFKCAENOAYPA-IVSAIRAKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C17H26O3
Molecular Weight 278.40 g/mol
Exact Mass 278.18819469 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.03
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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134822-40-5
7-Deacetoxy-Olepupuane
CHEMBL464204
DTXSID70928767
[(1S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-yl] acetate
6,6,9a-Trimethyl-1,4,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-1-yl acetate
Naphtho(1,2-c)furan-1-ol, 1,4,5,5a,6,7,8,9,9a,9b-decahydro-6,6,9a-trimethyl-, acetate, (1S-(1alpha,5aalpha,9abeta,9balpha))-

2D Structure

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2D Structure of 7-Deacetoxyolepupuane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9973 99.73%
Caco-2 + 0.7769 77.69%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5412 54.12%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.8594 85.94%
OATP1B3 inhibitior + 0.8898 88.98%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.7492 74.92%
P-glycoprotein inhibitior - 0.7590 75.90%
P-glycoprotein substrate - 0.9218 92.18%
CYP3A4 substrate + 0.6320 63.20%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8555 85.55%
CYP3A4 inhibition - 0.8369 83.69%
CYP2C9 inhibition - 0.5615 56.15%
CYP2C19 inhibition + 0.6330 63.30%
CYP2D6 inhibition - 0.8898 88.98%
CYP1A2 inhibition - 0.5507 55.07%
CYP2C8 inhibition + 0.5457 54.57%
CYP inhibitory promiscuity - 0.6797 67.97%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5140 51.40%
Eye corrosion - 0.9537 95.37%
Eye irritation - 0.8859 88.59%
Skin irritation - 0.6480 64.80%
Skin corrosion - 0.9433 94.33%
Ames mutagenesis - 0.6823 68.23%
Human Ether-a-go-go-Related Gene inhibition - 0.4691 46.91%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5041 50.41%
skin sensitisation - 0.5850 58.50%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6924 69.24%
Estrogen receptor binding - 0.5336 53.36%
Androgen receptor binding + 0.5660 56.60%
Thyroid receptor binding + 0.6246 62.46%
Glucocorticoid receptor binding + 0.6545 65.45%
Aromatase binding - 0.6285 62.85%
PPAR gamma + 0.5872 58.72%
Honey bee toxicity - 0.8913 89.13%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6255 62.55%
Fish aquatic toxicity + 1.0000 100.00%

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 96.86% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.60% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.16% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.24% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.59% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.08% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.88% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.58% 97.09%
CHEMBL2581 P07339 Cathepsin D 83.47% 98.95%
CHEMBL5028 O14672 ADAM10 82.35% 97.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.11% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.89% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 80.87% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.00% 95.56%

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 126180
LOTUS LTS0248926
wikiData Q82903585