Yomogi alcohol

Details

• Internal ID: ed752938-bd4b-4613-9916-f4c5f98353c9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (3E)-2,5,5-trimethylhepta-3,6-dien-2-ol
• SMILES (Canonical): CC(C)(C=C)C=CC(C)(C)O
• SMILES (Isomeric): CC(C)(C=C)/C=C/C(C)(C)O
• InChI: InChI=1S/C10H18O/c1-6-9(2,3)7-8-10(4,5)11/h6-8,11H,1H2,2-5H3/b8-7+
• InChI Key: CSMMFGCGBLZIJE-BQYQJAHWSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O
• Molecular Weight: 154.25 g/mol
• Exact Mass: 154.135765193 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 26127-98-0
• 3,3,6-Trimethyl-1,4-heptadien-6-ol
• (E)-2,5,5-Trimethylhepta-3,6-dien-2-ol
• EINECS 247-474-7
• yomogialkohol
• SCHEMBL1064900
• CSMMFGCGBLZIJE-BQYQJAHWSA-N
• DTXSID901317396
• 30458-12-9
• (3E)-2,5,5-trimethyl-hepta-3,6-dien-2-ol
• (3E)-2,5,5-Trimethyl-3,6-heptadien-2-ol #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9833	98.33%
Caco-2	+	0.7587	75.87%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4583	45.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9489	94.89%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9462	94.62%
P-glycoprotein inhibitior	-	0.9678	96.78%
P-glycoprotein substrate	-	0.9840	98.40%
CYP3A4 substrate	-	0.6779	67.79%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.8080	80.80%
CYP3A4 inhibition	-	0.8188	81.88%
CYP2C9 inhibition	-	0.8557	85.57%
CYP2C19 inhibition	-	0.8066	80.66%
CYP2D6 inhibition	-	0.9548	95.48%
CYP1A2 inhibition	-	0.8609	86.09%
CYP2C8 inhibition	-	0.9643	96.43%
CYP inhibitory promiscuity	-	0.8692	86.92%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	+	0.6383	63.83%
Carcinogenicity (trinary)	Non-required	0.6065	60.65%
Eye corrosion	+	0.9491	94.91%
Eye irritation	+	0.9826	98.26%
Skin irritation	+	0.8951	89.51%
Skin corrosion	+	0.6194	61.94%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6265	62.65%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	-	0.5749	57.49%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.9202	92.02%
Nephrotoxicity	+	0.5829	58.29%
Acute Oral Toxicity (c)	III	0.8808	88.08%
Estrogen receptor binding	-	0.6938	69.38%
Androgen receptor binding	-	0.9170	91.70%
Thyroid receptor binding	-	0.7028	70.28%
Glucocorticoid receptor binding	-	0.7748	77.48%
Aromatase binding	-	0.8160	81.60%
PPAR gamma	-	0.8256	82.56%
Honey bee toxicity	-	0.8618	86.18%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.4026	40.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.51%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	80.97%	94.73%

Plants that contains it

• Achillea millefolium
• Artemisia argyi
• Artemisia capillaris
• Artemisia douglasiana
• Artemisia judaica
• Artemisia montana
• Artemisia princeps
• Daucus carota
• Rauvolfia serpentina
• Santolina chamaecyparissus
• Seriphidium herba-alba
• Tanacetum vulgare

Cross-Links

• PubChem: 5315406
• NPASS: NPC10585
• LOTUS: LTS0017907
• wikiData: Q104253264