1,1,4,7-Tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulen-2-ol

Details

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Internal ID 09e00cdb-55e8-413d-a482-950ac68b4365
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids
IUPAC Name 1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulen-2-ol
SMILES (Canonical) CC1CC(C2C(C2(C)C)C3=C(CCC13)C)O
SMILES (Isomeric) CC1CC(C2C(C2(C)C)C3=C(CCC13)C)O
InChI InChI=1S/C15H24O/c1-8-5-6-10-9(2)7-11(16)13-14(12(8)10)15(13,3)4/h9-11,13-14,16H,5-7H2,1-4H3
InChI Key QKUHHSKUAZHDLP-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 2.80
Atomic LogP (AlogP) 3.39
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 1,1,4,7-Tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulen-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 + 0.9956 99.56%
Caco-2 + 0.7122 71.22%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Lysosomes 0.6129 61.29%
OATP2B1 inhibitior - 0.8461 84.61%
OATP1B1 inhibitior + 0.9157 91.57%
OATP1B3 inhibitior + 0.9740 97.40%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.9417 94.17%
P-glycoprotein inhibitior - 0.8960 89.60%
P-glycoprotein substrate - 0.8165 81.65%
CYP3A4 substrate + 0.5808 58.08%
CYP2C9 substrate - 0.6165 61.65%
CYP2D6 substrate - 0.7040 70.40%
CYP3A4 inhibition - 0.9283 92.83%
CYP2C9 inhibition - 0.7301 73.01%
CYP2C19 inhibition - 0.7935 79.35%
CYP2D6 inhibition - 0.9326 93.26%
CYP1A2 inhibition - 0.6582 65.82%
CYP2C8 inhibition - 0.7637 76.37%
CYP inhibitory promiscuity - 0.9029 90.29%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5682 56.82%
Eye corrosion - 0.9629 96.29%
Eye irritation + 0.7377 73.77%
Skin irritation + 0.6847 68.47%
Skin corrosion - 0.9472 94.72%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5710 57.10%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.5637 56.37%
skin sensitisation + 0.6405 64.05%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7372 73.72%
Acute Oral Toxicity (c) III 0.7211 72.11%
Estrogen receptor binding - 0.6917 69.17%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.5859 58.59%
Glucocorticoid receptor binding - 0.6716 67.16%
Aromatase binding - 0.8317 83.17%
PPAR gamma - 0.7464 74.64%
Honey bee toxicity - 0.8210 82.10%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.7500 75.00%
Fish aquatic toxicity + 0.9080 90.80%

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 93.82% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.04% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.36% 92.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.91% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.92% 100.00%
CHEMBL1871 P10275 Androgen Receptor 81.58% 96.43%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.37% 86.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.21% 95.56%

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.
Helichrysum nudifolium

Cross-Links

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PubChem 101417888
LOTUS LTS0018386
wikiData Q105223336