(1S,3R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5,5-dimethylcyclohexane-1,3-diol

Details

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Internal ID 44c7b94e-1f2a-41e9-b82d-62160688d3c4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
IUPAC Name (1S,3R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5,5-dimethylcyclohexane-1,3-diol
SMILES (Canonical) CC(C=CC1C(CC(CC1(C)C)O)O)O
SMILES (Isomeric) C[C@H](/C=C/[C@H]1[C@@H](C[C@H](CC1(C)C)O)O)O
InChI InChI=1S/C12H22O3/c1-8(13)4-5-10-11(15)6-9(14)7-12(10,2)3/h4-5,8-11,13-15H,6-7H2,1-3H3/b5-4+/t8-,9-,10+,11-/m1/s1
InChI Key GSDRPXSKFIANKI-BEVHKJLDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H22O3
Molecular Weight 214.30 g/mol
Exact Mass 214.15689456 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.08
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5,5-dimethylcyclohexane-1,3-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9668 96.68%
Caco-2 + 0.6472 64.72%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5717 57.17%
OATP2B1 inhibitior - 0.8530 85.30%
OATP1B1 inhibitior + 0.9387 93.87%
OATP1B3 inhibitior + 0.9681 96.81%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9338 93.38%
P-glycoprotein inhibitior - 0.9698 96.98%
P-glycoprotein substrate - 0.8307 83.07%
CYP3A4 substrate - 0.5129 51.29%
CYP2C9 substrate - 0.8001 80.01%
CYP2D6 substrate - 0.7466 74.66%
CYP3A4 inhibition - 0.7995 79.95%
CYP2C9 inhibition - 0.7291 72.91%
CYP2C19 inhibition - 0.6956 69.56%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.8455 84.55%
CYP2C8 inhibition - 0.9603 96.03%
CYP inhibitory promiscuity - 0.8501 85.01%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7928 79.28%
Carcinogenicity (trinary) Non-required 0.6154 61.54%
Eye corrosion - 0.9317 93.17%
Eye irritation - 0.7970 79.70%
Skin irritation - 0.5291 52.91%
Skin corrosion - 0.8035 80.35%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7946 79.46%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5351 53.51%
skin sensitisation + 0.6671 66.71%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.6000 60.00%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.6334 63.34%
Acute Oral Toxicity (c) III 0.6588 65.88%
Estrogen receptor binding - 0.8587 85.87%
Androgen receptor binding - 0.8104 81.04%
Thyroid receptor binding + 0.6245 62.45%
Glucocorticoid receptor binding - 0.5292 52.92%
Aromatase binding - 0.8377 83.77%
PPAR gamma - 0.8170 81.70%
Honey bee toxicity - 0.6498 64.98%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.8228 82.28%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.37% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.56% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.46% 97.25%
CHEMBL268 P43235 Cathepsin K 90.69% 96.85%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.50% 95.58%
CHEMBL1951 P21397 Monoamine oxidase A 85.83% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.65% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.76% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.67% 94.45%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.44% 95.69%
CHEMBL221 P23219 Cyclooxygenase-1 84.24% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 81.24% 97.79%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.16% 95.71%

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.
Clinopodium gracile
Stellaria media

Cross-Links

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PubChem 163084265
LOTUS LTS0122664
wikiData Q104972098