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methyl 5-[2-[4-[4-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)but-1-en-2-yl]cyclohexen-1-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-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 6c73d1c3-b075-47dc-8e56-e7b1363304a9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name methyl 5-[2-[4-[4-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)but-1-en-2-yl]cyclohexen-1-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILES (Canonical) CC12CCCC(C1CCC(=C)C2CCC3=CCC(CC3)C(=C)CCC4C(=C)CCC5C4(CCCC5(C)C(=O)OC)C)(C)C(=O)OC
SMILES (Isomeric) CC12CCCC(C1CCC(=C)C2CCC3=CCC(CC3)C(=C)CCC4C(=C)CCC5C4(CCCC5(C)C(=O)OC)C)(C)C(=O)OC
InChI InChI=1S/C42H64O4/c1-28(12-20-33-29(2)13-22-35-39(33,4)24-10-26-41(35,6)37(43)45-8)32-18-15-31(16-19-32)17-21-34-30(3)14-23-36-40(34,5)25-11-27-42(36,7)38(44)46-9/h15,32-36H,1-3,10-14,16-27H2,4-9H3
InChI Key FEDVOJBETKNLSY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O4
Molecular Weight 633.00 g/mol
Exact Mass 632.48046052 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 11.10
Atomic LogP (AlogP) 10.73
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 5-[2-[4-[4-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)but-1-en-2-yl]cyclohexen-1-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9891 98.91%
Caco-2 - 0.8095 80.95%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6419 64.19%
OATP2B1 inhibitior - 0.5738 57.38%
OATP1B1 inhibitior + 0.8299 82.99%
OATP1B3 inhibitior + 0.8190 81.90%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9717 97.17%
P-glycoprotein inhibitior + 0.7819 78.19%
P-glycoprotein substrate - 0.5182 51.82%
CYP3A4 substrate + 0.6883 68.83%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.7060 70.60%
CYP2C9 inhibition - 0.7936 79.36%
CYP2C19 inhibition - 0.7618 76.18%
CYP2D6 inhibition - 0.9461 94.61%
CYP1A2 inhibition - 0.8201 82.01%
CYP2C8 inhibition + 0.5769 57.69%
CYP inhibitory promiscuity - 0.6620 66.20%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8120 81.20%
Carcinogenicity (trinary) Non-required 0.6550 65.50%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.8923 89.23%
Skin irritation - 0.6798 67.98%
Skin corrosion - 0.9855 98.55%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7100 71.00%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6826 68.26%
skin sensitisation - 0.5540 55.40%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7713 77.13%
Acute Oral Toxicity (c) III 0.8106 81.06%
Estrogen receptor binding + 0.7397 73.97%
Androgen receptor binding + 0.7122 71.22%
Thyroid receptor binding + 0.5313 53.13%
Glucocorticoid receptor binding + 0.7027 70.27%
Aromatase binding + 0.6289 62.89%
PPAR gamma + 0.6153 61.53%
Honey bee toxicity - 0.7918 79.18%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
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
CHEMBL4040 P28482 MAP kinase ERK2 99.70% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.06% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.81% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.86% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.93% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.20% 82.69%
CHEMBL233 P35372 Mu opioid receptor 84.77% 97.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.65% 91.07%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.23% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.75% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.89% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 82.42% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.80% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.50% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.26% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.93% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.77% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.70% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.04% 91.24%

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.
Xylopia aromatica

Cross-Links

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PubChem 163007688
LOTUS LTS0158182
wikiData Q104993930