12-Methoxyherbertene-1,2-diol

Details

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Internal ID dc1bf6c1-881c-42a0-9845-22c27fa4d708
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 5-(methoxymethyl)-3-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol
SMILES (Canonical) CC1(CCCC1(C)C2=C(C(=CC(=C2)COC)O)O)C
SMILES (Isomeric) C[C@@]1(CCCC1(C)C)C2=C(C(=CC(=C2)COC)O)O
InChI InChI=1S/C16H24O3/c1-15(2)6-5-7-16(15,3)12-8-11(10-19-4)9-13(17)14(12)18/h8-9,17-18H,5-7,10H2,1-4H3/t16-/m1/s1
InChI Key WBWSSBOUYGDHAI-MRXNPFEDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C16H24O3
Molecular Weight 264.36 g/mol
Exact Mass 264.17254462 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.71
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12-Methoxyherbertene-1,2-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9820 98.20%
Caco-2 + 0.9038 90.38%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.9136 91.36%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8364 83.64%
OATP1B3 inhibitior + 0.9138 91.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.6375 63.75%
P-glycoprotein inhibitior - 0.9133 91.33%
P-glycoprotein substrate - 0.8168 81.68%
CYP3A4 substrate + 0.5578 55.78%
CYP2C9 substrate - 0.7928 79.28%
CYP2D6 substrate - 0.6816 68.16%
CYP3A4 inhibition - 0.5448 54.48%
CYP2C9 inhibition - 0.5563 55.63%
CYP2C19 inhibition - 0.7248 72.48%
CYP2D6 inhibition - 0.8713 87.13%
CYP1A2 inhibition - 0.5205 52.05%
CYP2C8 inhibition - 0.6276 62.76%
CYP inhibitory promiscuity - 0.7308 73.08%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7543 75.43%
Carcinogenicity (trinary) Non-required 0.5858 58.58%
Eye corrosion - 0.9795 97.95%
Eye irritation + 0.7245 72.45%
Skin irritation - 0.7559 75.59%
Skin corrosion - 0.9517 95.17%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7140 71.40%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.6764 67.64%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8392 83.92%
Acute Oral Toxicity (c) III 0.6859 68.59%
Estrogen receptor binding + 0.6827 68.27%
Androgen receptor binding + 0.7177 71.77%
Thyroid receptor binding + 0.5936 59.36%
Glucocorticoid receptor binding - 0.5507 55.07%
Aromatase binding + 0.5430 54.30%
PPAR gamma + 0.5883 58.83%
Honey bee toxicity - 0.9355 93.55%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9721 97.21%

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 98.31% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.09% 96.09%
CHEMBL233 P35372 Mu opioid receptor 94.26% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.02% 94.45%
CHEMBL4208 P20618 Proteasome component C5 92.38% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.87% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.53% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.83% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.56% 95.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.30% 90.24%

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.
Cinnamomum philippinense
Herbertus dicranus

Cross-Links

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PubChem 15545710
NPASS NPC267505
LOTUS LTS0078458
wikiData Q105301133