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3-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-4-ethoxy-5-hydroxy-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one

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 1c2a6479-cd3c-4b0f-8a2f-4bf0ff17ad9d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 3-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-4-ethoxy-5-hydroxy-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one
SMILES (Canonical) CCC(C)C=C(C)C1C(C2CCC(CC2(C=C1C)C)C)C(=O)C3C(C(NC3=O)(CC4=CC=C(C=C4)O)O)OCC
SMILES (Isomeric) CCC(C)C=C(C)C1C(C2CCC(CC2(C=C1C)C)C)C(=O)C3C(C(NC3=O)(CC4=CC=C(C=C4)O)O)OCC
InChI InChI=1S/C34H49NO5/c1-8-20(3)16-22(5)27-23(6)18-33(7)17-21(4)10-15-26(33)28(27)30(37)29-31(40-9-2)34(39,35-32(29)38)19-24-11-13-25(36)14-12-24/h11-14,16,18,20-21,26-29,31,36,39H,8-10,15,17,19H2,1-7H3,(H,35,38)
InChI Key SDUCDGMAWSHYSB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H49NO5
Molecular Weight 551.80 g/mol
Exact Mass 551.36107366 g/mol
Topological Polar Surface Area (TPSA) 95.90 Ų
XlogP 7.00
Atomic LogP (AlogP) 5.97
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3,4a,6-trimethyl-2-(4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-4-ethoxy-5-hydroxy-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9956 99.56%
Caco-2 - 0.7308 73.08%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6374 63.74%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.8187 81.87%
OATP1B3 inhibitior + 0.9437 94.37%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9917 99.17%
P-glycoprotein inhibitior + 0.8184 81.84%
P-glycoprotein substrate + 0.7103 71.03%
CYP3A4 substrate + 0.7126 71.26%
CYP2C9 substrate + 0.6029 60.29%
CYP2D6 substrate - 0.8257 82.57%
CYP3A4 inhibition - 0.6581 65.81%
CYP2C9 inhibition - 0.8040 80.40%
CYP2C19 inhibition - 0.7204 72.04%
CYP2D6 inhibition - 0.8800 88.00%
CYP1A2 inhibition - 0.7203 72.03%
CYP2C8 inhibition + 0.6779 67.79%
CYP inhibitory promiscuity + 0.5631 56.31%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5183 51.83%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9385 93.85%
Skin irritation - 0.7160 71.60%
Skin corrosion - 0.9331 93.31%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6613 66.13%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5209 52.09%
skin sensitisation - 0.8578 85.78%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5495 54.95%
Acute Oral Toxicity (c) III 0.6043 60.43%
Estrogen receptor binding + 0.7639 76.39%
Androgen receptor binding + 0.7693 76.93%
Thyroid receptor binding + 0.5605 56.05%
Glucocorticoid receptor binding + 0.8143 81.43%
Aromatase binding + 0.6635 66.35%
PPAR gamma + 0.7706 77.06%
Honey bee toxicity - 0.7261 72.61%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9769 97.69%

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
CHEMBL2581 P07339 Cathepsin D 98.47% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.90% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.99% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.28% 96.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 91.45% 90.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.43% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.95% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 90.57% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.10% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.60% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.26% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.72% 97.28%
CHEMBL2535 P11166 Glucose transporter 87.84% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.77% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.28% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.77% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.60% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.95% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.79% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.66% 93.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.51% 91.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.38% 99.17%

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 78412029
LOTUS LTS0166051
wikiData Q104197198