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methyl 9-(4-methoxycarbonyl-4,7,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-yl)-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate

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 366ca80e-6196-4b4e-a598-da553fcb36c2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name methyl 9-(4-methoxycarbonyl-4,7,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-yl)-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
SMILES (Canonical) CC1=C2CCC3C(C2=CC4=C1C=C(O4)C5(C6CCC7C(C6CC8=C5C=CO8)(CCCC7(C)C(=O)OC)C)C)(CCCC3(C)C(=O)OC)C
SMILES (Isomeric) CC1=C2CCC3C(C2=CC4=C1C=C(O4)C5(C6CCC7C(C6CC8=C5C=CO8)(CCCC7(C)C(=O)OC)C)C)(CCCC3(C)C(=O)OC)C
InChI InChI=1S/C42H54O6/c1-24-25-11-13-33-38(2,16-9-18-40(33,4)36(43)45-7)29(25)22-31-26(24)21-35(48-31)42(6)27-12-14-34-39(3,17-10-19-41(34,5)37(44)46-8)30(27)23-32-28(42)15-20-47-32/h15,20-22,27,30,33-34H,9-14,16-19,23H2,1-8H3
InChI Key YTSRCEGDVADHHH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H54O6
Molecular Weight 654.90 g/mol
Exact Mass 654.39203944 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 10.70
Atomic LogP (AlogP) 9.39
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 9-(4-methoxycarbonyl-4,7,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-yl)-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9908 99.08%
Caco-2 - 0.7714 77.14%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7865 78.65%
OATP2B1 inhibitior - 0.5708 57.08%
OATP1B1 inhibitior + 0.8737 87.37%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9943 99.43%
P-glycoprotein inhibitior + 0.8482 84.82%
P-glycoprotein substrate + 0.6206 62.06%
CYP3A4 substrate + 0.7344 73.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7675 76.75%
CYP3A4 inhibition - 0.7246 72.46%
CYP2C9 inhibition - 0.6681 66.81%
CYP2C19 inhibition - 0.7677 76.77%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition - 0.8588 85.88%
CYP2C8 inhibition + 0.7394 73.94%
CYP inhibitory promiscuity - 0.7655 76.55%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.5948 59.48%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.8375 83.75%
Skin corrosion - 0.9595 95.95%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7842 78.42%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6531 65.31%
skin sensitisation - 0.9108 91.08%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9923 99.23%
Acute Oral Toxicity (c) III 0.5534 55.34%
Estrogen receptor binding + 0.8194 81.94%
Androgen receptor binding + 0.7633 76.33%
Thyroid receptor binding + 0.6108 61.08%
Glucocorticoid receptor binding + 0.8583 85.83%
Aromatase binding + 0.7087 70.87%
PPAR gamma + 0.6653 66.53%
Honey bee toxicity - 0.7269 72.69%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9959 99.59%

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
CHEMBL240 Q12809 HERG 99.08% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.48% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.82% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.86% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.00% 94.00%
CHEMBL2581 P07339 Cathepsin D 90.50% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.21% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 88.46% 91.49%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.98% 92.62%
CHEMBL2535 P11166 Glucose transporter 86.04% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.89% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 84.72% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.26% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.73% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.56% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.38% 91.19%
CHEMBL3837 P07711 Cathepsin L 81.37% 96.61%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.32% 81.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.51% 90.71%
CHEMBL1871 P10275 Androgen Receptor 80.14% 96.43%

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 75291476
LOTUS LTS0164752
wikiData Q105361925