Myrtanol

Details

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Internal ID 6ab02a7f-5a91-4b43-96eb-84d60ca93bc2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methanol
SMILES (Canonical) CC1(C2CCC(C1C2)CO)C
SMILES (Isomeric) CC1(C2CCC(C1C2)CO)C
InChI InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3
InChI Key LDWAIHWGMRVEFR-UHFFFAOYSA-N
Popularity 35 references in papers

Physical and Chemical Properties

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Molecular Formula C10H18O
Molecular Weight 154.25 g/mol
Exact Mass 154.135765193 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.05
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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514-99-8
(6,6-dimethylbicyclo[3.1.1]heptan-2-yl)methanol
EINECS 208-191-4
UNII-7F5M346MU6
6,6-Dimethylbicyclo(3.1.1)heptane-2-methanol
6,6-dimethylbicyclo[3.1.1]heptane-2-methanol
7F5M346MU6
(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methanol
{6,6-dimethylbicyclo[3.1.1]heptan-2-yl}methanol
GinkgolideC
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Myrtanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9904 99.04%
Caco-2 + 0.5272 52.72%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Lysosomes 0.6988 69.88%
OATP2B1 inhibitior - 0.8410 84.10%
OATP1B1 inhibitior + 0.9349 93.49%
OATP1B3 inhibitior + 0.8875 88.75%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.9419 94.19%
P-glycoprotein inhibitior - 0.9738 97.38%
P-glycoprotein substrate - 0.8693 86.93%
CYP3A4 substrate - 0.5387 53.87%
CYP2C9 substrate - 0.8160 81.60%
CYP2D6 substrate - 0.7679 76.79%
CYP3A4 inhibition - 0.9141 91.41%
CYP2C9 inhibition - 0.5928 59.28%
CYP2C19 inhibition - 0.7162 71.62%
CYP2D6 inhibition - 0.8837 88.37%
CYP1A2 inhibition - 0.7626 76.26%
CYP2C8 inhibition - 0.9302 93.02%
CYP inhibitory promiscuity - 0.8753 87.53%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6685 66.85%
Eye corrosion - 0.7845 78.45%
Eye irritation + 0.9030 90.30%
Skin irritation - 0.8305 83.05%
Skin corrosion - 0.9709 97.09%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6007 60.07%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.5761 57.61%
skin sensitisation + 0.6942 69.42%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity - 0.7222 72.22%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity + 0.4533 45.33%
Acute Oral Toxicity (c) III 0.7647 76.47%
Estrogen receptor binding - 0.7808 78.08%
Androgen receptor binding - 0.7617 76.17%
Thyroid receptor binding - 0.8644 86.44%
Glucocorticoid receptor binding - 0.7360 73.60%
Aromatase binding - 0.8207 82.07%
PPAR gamma - 0.8999 89.99%
Honey bee toxicity - 0.9160 91.60%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9429 94.29%

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 96.23% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.20% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.55% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 86.27% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.05% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.13% 91.11%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 80.98% 95.42%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.42% 95.50%

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.
Agathosma betulina
Angelica acutiloba
Angelica gigas
Angelica sinensis
Artemisia argyi
Artemisia capillaris
Artemisia montana
Artemisia princeps
Chamaecyparis formosensis
Diplotaenia cachrydifolia
Paeonia lactiflora
Santolina chamaecyparissus
Thuja occidentalis

Cross-Links

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PubChem 521314
NPASS NPC56857
LOTUS LTS0126998
wikiData Q67880196