(2aS,4aR,8S,8aS)-2,2,4a,8-tetramethyl-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-8-ol

Details

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Internal ID 99a41bb3-1a7d-4fe4-9613-806ff65b1e39
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (2aS,4aR,8S,8aS)-2,2,4a,8-tetramethyl-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-8-ol
SMILES (Canonical) CC1(CC23C1CCC2(CCCC3(C)O)C)C
SMILES (Isomeric) C[C@]12CCC[C@]([C@]13CC([C@@H]3CC2)(C)C)(C)O
InChI InChI=1S/C15H26O/c1-12(2)10-15-11(12)6-9-13(15,3)7-5-8-14(15,4)16/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15-/m0/s1
InChI Key ZEQZCZRDJPTCHI-ATGSNQNLSA-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 4.00
Atomic LogP (AlogP) 3.75
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2aS,4aR,8S,8aS)-2,2,4a,8-tetramethyl-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-8-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 + 0.8683 86.83%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Lysosomes 0.6282 62.82%
OATP2B1 inhibitior - 0.8441 84.41%
OATP1B1 inhibitior + 0.9305 93.05%
OATP1B3 inhibitior + 0.9470 94.70%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.8759 87.59%
P-glycoprotein inhibitior - 0.9429 94.29%
P-glycoprotein substrate - 0.9435 94.35%
CYP3A4 substrate + 0.5204 52.04%
CYP2C9 substrate + 0.6198 61.98%
CYP2D6 substrate - 0.7380 73.80%
CYP3A4 inhibition - 0.9371 93.71%
CYP2C9 inhibition - 0.6290 62.90%
CYP2C19 inhibition - 0.7784 77.84%
CYP2D6 inhibition - 0.9551 95.51%
CYP1A2 inhibition - 0.5778 57.78%
CYP2C8 inhibition - 0.8989 89.89%
CYP inhibitory promiscuity - 0.9571 95.71%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6283 62.83%
Eye corrosion - 0.9299 92.99%
Eye irritation + 0.9151 91.51%
Skin irritation + 0.7086 70.86%
Skin corrosion - 0.8838 88.38%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5283 52.83%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.5159 51.59%
skin sensitisation + 0.6018 60.18%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.4824 48.24%
Acute Oral Toxicity (c) III 0.8292 82.92%
Estrogen receptor binding - 0.6065 60.65%
Androgen receptor binding + 0.6702 67.02%
Thyroid receptor binding - 0.6492 64.92%
Glucocorticoid receptor binding - 0.7207 72.07%
Aromatase binding - 0.5228 52.28%
PPAR gamma - 0.7846 78.46%
Honey bee toxicity - 0.9127 91.27%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8660 86.60%

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 89.61% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.43% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.36% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.20% 82.69%
CHEMBL4040 P28482 MAP kinase ERK2 85.93% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.24% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 84.70% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.56% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.47% 92.94%
CHEMBL238 Q01959 Dopamine transporter 82.96% 95.88%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.37% 91.03%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.65% 98.99%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.32% 95.50%
CHEMBL206 P03372 Estrogen receptor alpha 80.94% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.65% 93.03%

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.
Panax ginseng

Cross-Links

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PubChem 14138146
LOTUS LTS0223313
wikiData Q105373541