[(2S,3aR,7aS)-3,3,3a,4,7a-pentamethyl-1,2,6,7-tetrahydroinden-2-yl]methanol

Details

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Internal ID 20966f96-1ae7-40ae-a6e1-574c7293f1e8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name [(2S,3aR,7aS)-3,3,3a,4,7a-pentamethyl-1,2,6,7-tetrahydroinden-2-yl]methanol
SMILES (Canonical) CC1=CCCC2(C1(C(C(C2)CO)(C)C)C)C
SMILES (Isomeric) CC1=CCC[C@@]2([C@]1(C([C@H](C2)CO)(C)C)C)C
InChI InChI=1S/C15H26O/c1-11-7-6-8-14(4)9-12(10-16)13(2,3)15(11,14)5/h7,12,16H,6,8-10H2,1-5H3/t12-,14+,15-/m1/s1
InChI Key SLMBSGIDLMLPQD-VHDGCEQUSA-N
Popularity 2 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 3.70
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 [(2S,3aR,7aS)-3,3,3a,4,7a-pentamethyl-1,2,6,7-tetrahydroinden-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 + 0.9425 94.25%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.7768 77.68%
OATP2B1 inhibitior - 0.8485 84.85%
OATP1B1 inhibitior + 0.9247 92.47%
OATP1B3 inhibitior - 0.2281 22.81%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.7382 73.82%
P-glycoprotein inhibitior - 0.9585 95.85%
P-glycoprotein substrate - 0.9162 91.62%
CYP3A4 substrate - 0.5457 54.57%
CYP2C9 substrate - 0.7664 76.64%
CYP2D6 substrate - 0.7388 73.88%
CYP3A4 inhibition - 0.7774 77.74%
CYP2C9 inhibition - 0.7771 77.71%
CYP2C19 inhibition - 0.8542 85.42%
CYP2D6 inhibition - 0.9245 92.45%
CYP1A2 inhibition - 0.8602 86.02%
CYP2C8 inhibition - 0.8681 86.81%
CYP inhibitory promiscuity - 0.6410 64.10%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6066 60.66%
Eye corrosion - 0.9615 96.15%
Eye irritation + 0.6517 65.17%
Skin irritation - 0.6668 66.68%
Skin corrosion - 0.9701 97.01%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5267 52.67%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.6351 63.51%
skin sensitisation + 0.7309 73.09%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.4511 45.11%
Acute Oral Toxicity (c) III 0.6723 67.23%
Estrogen receptor binding - 0.9070 90.70%
Androgen receptor binding - 0.5172 51.72%
Thyroid receptor binding - 0.7778 77.78%
Glucocorticoid receptor binding - 0.8810 88.10%
Aromatase binding - 0.6516 65.16%
PPAR gamma - 0.7910 79.10%
Honey bee toxicity - 0.9442 94.42%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9910 99.10%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.59% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.99% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.33% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.14% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 83.73% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.50% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.07% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.62% 90.17%

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.
Ligusticum grayi

Cross-Links

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PubChem 135040720
LOTUS LTS0188385
wikiData Q105255416