(1R)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-ol

Details

• Internal ID: e45c4da6-72ce-4023-a86d-4c6069db1dc3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1R)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-ol
• SMILES (Canonical): CC1=CCC(CC1)(C(=C)C)O
• SMILES (Isomeric): CC1=CC[C@](CC1)(C(=C)C)O
• InChI: InChI=1S/C10H16O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,11H,1,5-7H2,2-3H3/t10-/m0/s1
• InChI Key: OVKDFILSBMEKLT-JTQLQIEISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O
• Molecular Weight: 152.23 g/mol
• Exact Mass: 152.120115130 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.9114	91.14%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4973	49.73%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.9609	96.09%
OATP1B3 inhibitior	+	0.9235	92.35%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9157	91.57%
P-glycoprotein inhibitior	-	0.9800	98.00%
P-glycoprotein substrate	-	0.9362	93.62%
CYP3A4 substrate	-	0.5942	59.42%
CYP2C9 substrate	-	0.7899	78.99%
CYP2D6 substrate	-	0.7511	75.11%
CYP3A4 inhibition	-	0.8204	82.04%
CYP2C9 inhibition	-	0.8568	85.68%
CYP2C19 inhibition	-	0.8552	85.52%
CYP2D6 inhibition	-	0.9417	94.17%
CYP1A2 inhibition	-	0.8496	84.96%
CYP2C8 inhibition	-	0.9405	94.05%
CYP inhibitory promiscuity	-	0.9435	94.35%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Non-required	0.5781	57.81%
Eye corrosion	-	0.8652	86.52%
Eye irritation	+	0.9721	97.21%
Skin irritation	+	0.7120	71.20%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7498	74.98%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.7463	74.63%
skin sensitisation	+	0.8735	87.35%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.6182	61.82%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8489	84.89%
Estrogen receptor binding	-	0.9449	94.49%
Androgen receptor binding	-	0.7465	74.65%
Thyroid receptor binding	-	0.9039	90.39%
Glucocorticoid receptor binding	-	0.7755	77.55%
Aromatase binding	-	0.8261	82.61%
PPAR gamma	-	0.7996	79.96%
Honey bee toxicity	-	0.8952	89.52%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9565	95.65%

Targets

Proven Targets:

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	93.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.78%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.45%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.17%	90.93%
CHEMBL4208	P20618	Proteasome component C5	80.47%	90.00%

Plants that contains it

• Allium victorialis
• Asterolasia squamuligera
• Blepharis scindica
• Catharanthus roseus
• Ciliosemina pedunculata
• Cinnamomum chekiangense
• Frullania brittoniae
• Latua pubiflora
• Leionema gracile
• Moringa oleifera
• Pluchea dioscoridis
• Podophyllum hexandrum
• Potentilla indica
• Pyrola rotundifolia
• Rhododendron tomentosum
• Rudbeckia hirta
• Schraderanthus viscosa
• Sideritis tragoriganum
• Solanum stramoniifolium
• Stevia alpina

Cross-Links

• PubChem: 16059268
• NPASS: NPC283746
• LOTUS: LTS0165943
• wikiData: Q105200773