3-[6-(2,4a,7,7-Tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol

Details

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Internal ID 6d9828cf-4eb3-4af4-b8cf-31a0a52e0923
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 3-[6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol
SMILES (Canonical) CC1=C(C2CC(CCC2(CC1)C)(C)C)CCC=C(C)CCC3C(=C)CCC(C3(C)C)O
SMILES (Isomeric) CC1=C(C2CC(CCC2(CC1)C)(C)C)CCC=C(C)CCC3C(=C)CCC(C3(C)C)O
InChI InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3
InChI Key OPDQSNQDIGJUIR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O
Molecular Weight 426.70 g/mol
Exact Mass 426.386166214 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 8.60
Atomic LogP (AlogP) 8.79
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[6-(2,4a,7,7-Tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9965 99.65%
Caco-2 + 0.5909 59.09%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.4728 47.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8377 83.77%
OATP1B3 inhibitior + 0.8879 88.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8720 87.20%
P-glycoprotein inhibitior + 0.5750 57.50%
P-glycoprotein substrate - 0.5971 59.71%
CYP3A4 substrate + 0.6731 67.31%
CYP2C9 substrate - 0.6499 64.99%
CYP2D6 substrate - 0.6843 68.43%
CYP3A4 inhibition - 0.7043 70.43%
CYP2C9 inhibition - 0.8155 81.55%
CYP2C19 inhibition - 0.6874 68.74%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.8813 88.13%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.6983 69.83%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6699 66.99%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9093 90.93%
Skin irritation + 0.5647 56.47%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8295 82.95%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation + 0.6811 68.11%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6885 68.85%
Acute Oral Toxicity (c) III 0.8909 89.09%
Estrogen receptor binding + 0.6738 67.38%
Androgen receptor binding + 0.6125 61.25%
Thyroid receptor binding + 0.6314 63.14%
Glucocorticoid receptor binding + 0.6643 66.43%
Aromatase binding + 0.6813 68.13%
PPAR gamma + 0.6049 60.49%
Honey bee toxicity - 0.7753 77.53%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9938 99.38%

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 94.50% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.41% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.52% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.93% 97.09%
CHEMBL325 Q13547 Histone deacetylase 1 87.93% 95.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.36% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.97% 92.94%
CHEMBL2581 P07339 Cathepsin D 84.50% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 83.57% 94.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.40% 97.21%
CHEMBL221 P23219 Cyclooxygenase-1 82.08% 90.17%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.47% 94.78%
CHEMBL1951 P21397 Monoamine oxidase A 81.35% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.22% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.77% 96.95%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.53% 96.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.26% 95.50%

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.
Achillea odorata

Cross-Links

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PubChem 74340738
LOTUS LTS0179533
wikiData Q105196008