2,4a,8,8-tetramethyl-1a,5,6,7-tetrahydro-1H-cyclopropa[j]naphthalen-2-ol

Details

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Internal ID bd5023d5-8145-4444-b6ff-f7ae2b7067c2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 2,4a,8,8-tetramethyl-1a,5,6,7-tetrahydro-1H-cyclopropa[j]naphthalen-2-ol
SMILES (Canonical) CC1(CCCC2(C13CC3C(C=C2)(C)O)C)C
SMILES (Isomeric) CC1(CCCC2(C13CC3C(C=C2)(C)O)C)C
InChI InChI=1S/C15H24O/c1-12(2)6-5-7-13(3)8-9-14(4,16)11-10-15(11,12)13/h8-9,11,16H,5-7,10H2,1-4H3
InChI Key IGXJBCISDKDDOU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O
Molecular Weight 220.35 g/mol
Exact Mass 220.182715385 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.53
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 2,4a,8,8-tetramethyl-1a,5,6,7-tetrahydro-1H-cyclopropa[j]naphthalen-2-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 + 0.8598 85.98%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.4361 43.61%
OATP2B1 inhibitior - 0.8487 84.87%
OATP1B1 inhibitior + 0.9314 93.14%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.8851 88.51%
P-glycoprotein inhibitior - 0.9489 94.89%
P-glycoprotein substrate - 0.8766 87.66%
CYP3A4 substrate + 0.5236 52.36%
CYP2C9 substrate - 0.5754 57.54%
CYP2D6 substrate - 0.7713 77.13%
CYP3A4 inhibition - 0.8991 89.91%
CYP2C9 inhibition + 0.5101 51.01%
CYP2C19 inhibition - 0.5248 52.48%
CYP2D6 inhibition - 0.9329 93.29%
CYP1A2 inhibition - 0.5438 54.38%
CYP2C8 inhibition - 0.9398 93.98%
CYP inhibitory promiscuity - 0.8405 84.05%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6439 64.39%
Eye corrosion - 0.9391 93.91%
Eye irritation + 0.6631 66.31%
Skin irritation + 0.5199 51.99%
Skin corrosion - 0.9131 91.31%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5570 55.70%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.5415 54.15%
skin sensitisation + 0.6449 64.49%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6681 66.81%
Acute Oral Toxicity (c) III 0.8143 81.43%
Estrogen receptor binding - 0.7305 73.05%
Androgen receptor binding + 0.6026 60.26%
Thyroid receptor binding - 0.5840 58.40%
Glucocorticoid receptor binding - 0.7639 76.39%
Aromatase binding - 0.6574 65.74%
PPAR gamma - 0.7242 72.42%
Honey bee toxicity - 0.9156 91.56%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9904 99.04%

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 95.14% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.15% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.05% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.95% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.82% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.74% 92.94%

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.
Chamaecyparis formosensis

Cross-Links

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PubChem 13943389
LOTUS LTS0022383
wikiData Q105112860