[(2S,3aS,7aR)-3,3,4,4,7a-pentamethyl-1,2,3a,5-tetrahydroinden-2-yl]methanol

Details

Top
Internal ID 01aad9eb-e859-4128-a359-c08d4dba3407
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name [(2S,3aS,7aR)-3,3,4,4,7a-pentamethyl-1,2,3a,5-tetrahydroinden-2-yl]methanol
SMILES (Canonical) CC1(CC=CC2(C1C(C(C2)CO)(C)C)C)C
SMILES (Isomeric) C[C@]12C[C@@H](C([C@@H]1C(CC=C2)(C)C)(C)C)CO
InChI InChI=1S/C15H26O/c1-13(2)7-6-8-15(5)9-11(10-16)14(3,4)12(13)15/h6,8,11-12,16H,7,9-10H2,1-5H3/t11-,12+,15+/m1/s1
InChI Key FZQSFFXBKWKOFG-XUJVJEKNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H26O
Molecular Weight 222.37 g/mol
Exact Mass 222.198365449 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2S,3aS,7aR)-3,3,4,4,7a-pentamethyl-1,2,3a,5-tetrahydroinden-2-yl]methanol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9966 99.66%
Caco-2 + 0.8133 81.33%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.7911 79.11%
OATP2B1 inhibitior - 0.8522 85.22%
OATP1B1 inhibitior + 0.9262 92.62%
OATP1B3 inhibitior + 0.8423 84.23%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.8754 87.54%
P-glycoprotein inhibitior - 0.9598 95.98%
P-glycoprotein substrate - 0.8900 89.00%
CYP3A4 substrate - 0.5528 55.28%
CYP2C9 substrate - 0.7775 77.75%
CYP2D6 substrate - 0.7565 75.65%
CYP3A4 inhibition - 0.8186 81.86%
CYP2C9 inhibition - 0.8413 84.13%
CYP2C19 inhibition - 0.8146 81.46%
CYP2D6 inhibition - 0.9359 93.59%
CYP1A2 inhibition - 0.7544 75.44%
CYP2C8 inhibition - 0.9108 91.08%
CYP inhibitory promiscuity - 0.7687 76.87%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6689 66.89%
Eye corrosion - 0.8959 89.59%
Eye irritation + 0.5542 55.42%
Skin irritation - 0.6446 64.46%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5395 53.95%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation + 0.6562 65.62%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity + 0.6147 61.47%
Acute Oral Toxicity (c) III 0.7092 70.92%
Estrogen receptor binding - 0.7178 71.78%
Androgen receptor binding - 0.7992 79.92%
Thyroid receptor binding - 0.6060 60.60%
Glucocorticoid receptor binding - 0.7685 76.85%
Aromatase binding - 0.7127 71.27%
PPAR gamma - 0.6949 69.49%
Honey bee toxicity - 0.9134 91.34%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9792 97.92%

Targets

Top

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 97.41% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.82% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.31% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.02% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.48% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 83.01% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 82.58% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.17% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.01% 100.00%

Plants that contains it

Top
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

Top
PubChem 163034936
LOTUS LTS0262368
wikiData Q105005127