[(3aS,4R,5R,7aS)-3,3a,4,5,7a-pentamethyl-4,5,6,7-tetrahydro-1H-inden-2-yl]methanol

Details

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Internal ID 59e6a2ba-abf8-46fb-9de0-881d8c1c7090
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name [(3aS,4R,5R,7aS)-3,3a,4,5,7a-pentamethyl-4,5,6,7-tetrahydro-1H-inden-2-yl]methanol
SMILES (Canonical) CC1CCC2(CC(=C(C2(C1C)C)C)CO)C
SMILES (Isomeric) C[C@@H]1CC[C@]2(CC(=C([C@]2([C@@H]1C)C)C)CO)C
InChI InChI=1S/C15H26O/c1-10-6-7-14(4)8-13(9-16)12(3)15(14,5)11(10)2/h10-11,16H,6-9H2,1-5H3/t10-,11-,14+,15-/m1/s1
InChI Key LQSXQOJTPQIGMH-HKCMKHECSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O
Molecular Weight 222.37 g/mol
Exact Mass 222.198365449 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.78
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3aS,4R,5R,7aS)-3,3a,4,5,7a-pentamethyl-4,5,6,7-tetrahydro-1H-inden-2-yl]methanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 + 0.9326 93.26%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Lysosomes 0.8073 80.73%
OATP2B1 inhibitior - 0.8472 84.72%
OATP1B1 inhibitior + 0.9196 91.96%
OATP1B3 inhibitior + 0.8383 83.83%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8967 89.67%
P-glycoprotein inhibitior - 0.8971 89.71%
P-glycoprotein substrate - 0.7950 79.50%
CYP3A4 substrate + 0.5299 52.99%
CYP2C9 substrate - 0.7664 76.64%
CYP2D6 substrate - 0.7388 73.88%
CYP3A4 inhibition - 0.6832 68.32%
CYP2C9 inhibition - 0.7658 76.58%
CYP2C19 inhibition - 0.8350 83.50%
CYP2D6 inhibition - 0.9184 91.84%
CYP1A2 inhibition - 0.8231 82.31%
CYP2C8 inhibition - 0.8751 87.51%
CYP inhibitory promiscuity - 0.6692 66.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5896 58.96%
Eye corrosion - 0.9585 95.85%
Eye irritation + 0.5880 58.80%
Skin irritation - 0.7143 71.43%
Skin corrosion - 0.9776 97.76%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5232 52.32%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.5755 57.55%
skin sensitisation + 0.6446 64.46%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7000 70.00%
Acute Oral Toxicity (c) III 0.7307 73.07%
Estrogen receptor binding - 0.8795 87.95%
Androgen receptor binding - 0.5497 54.97%
Thyroid receptor binding - 0.6184 61.84%
Glucocorticoid receptor binding - 0.8423 84.23%
Aromatase binding - 0.6561 65.61%
PPAR gamma - 0.8393 83.93%
Honey bee toxicity - 0.9370 93.70%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9877 98.77%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.12% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.25% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 88.69% 94.75%
CHEMBL1871 P10275 Androgen Receptor 87.05% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.05% 97.09%
CHEMBL233 P35372 Mu opioid receptor 82.87% 97.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.08% 89.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.03% 91.11%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.73% 86.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.05% 100.00%

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.
Ligusticum grayi

Cross-Links

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PubChem 162849895
LOTUS LTS0103383
wikiData Q105155778