Phenol, 2-[(1R,2S)-1,2-dimethyl-3-methylenecyclopentyl]-5-methyl-

Details

• Internal ID: f139b0fc-4f81-404d-8713-178f280d2ce4
• Taxonomy: Benzenoids > Phenols > Cresols > Meta cresols
• IUPAC Name: 2-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-5-methylphenol
• SMILES (Canonical): CC1C(=C)CCC1(C)C2=C(C=C(C=C2)C)O
• SMILES (Isomeric): C[C@H]1C(=C)CC[C@@]1(C)C2=C(C=C(C=C2)C)O
• InChI: InChI=1S/C15H20O/c1-10-5-6-13(14(16)9-10)15(4)8-7-11(2)12(15)3/h5-6,9,12,16H,2,7-8H2,1,3-4H3/t12-,15+/m0/s1
• InChI Key: TWNGKYVFHDFBJI-SWLSCSKDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O
• Molecular Weight: 216.32 g/mol
• Exact Mass: 216.151415257 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.94
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 7-Hydroxylaurene
• Phenol, 2-[(1R,2S)-1,2-dimethyl-3-methylenecyclopentyl]-5-methyl-
• DTXSID70455068

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.8765	87.65%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5406	54.06%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8923	89.23%
OATP1B3 inhibitior	+	0.8951	89.51%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8370	83.70%
P-glycoprotein inhibitior	-	0.9710	97.10%
P-glycoprotein substrate	-	0.8957	89.57%
CYP3A4 substrate	+	0.5163	51.63%
CYP2C9 substrate	-	0.5774	57.74%
CYP2D6 substrate	+	0.3461	34.61%
CYP3A4 inhibition	-	0.7546	75.46%
CYP2C9 inhibition	-	0.6232	62.32%
CYP2C19 inhibition	+	0.5606	56.06%
CYP2D6 inhibition	-	0.8838	88.38%
CYP1A2 inhibition	+	0.7506	75.06%
CYP2C8 inhibition	-	0.7131	71.31%
CYP inhibitory promiscuity	+	0.7073	70.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7228	72.28%
Carcinogenicity (trinary)	Non-required	0.5463	54.63%
Eye corrosion	-	0.9184	91.84%
Eye irritation	-	0.8281	82.81%
Skin irritation	+	0.5797	57.97%
Skin corrosion	-	0.7771	77.71%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6221	62.21%
skin sensitisation	+	0.5776	57.76%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.8195	81.95%
Acute Oral Toxicity (c)	III	0.7537	75.37%
Estrogen receptor binding	-	0.7738	77.38%
Androgen receptor binding	+	0.5446	54.46%
Thyroid receptor binding	+	0.5467	54.67%
Glucocorticoid receptor binding	-	0.8057	80.57%
Aromatase binding	-	0.5355	53.55%
PPAR gamma	-	0.5460	54.60%
Honey bee toxicity	-	0.9461	94.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9960	99.60%

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	97.53%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.95%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.33%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.09%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.54%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.39%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.25%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.86%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.13%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.77%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.56%	98.95%
CHEMBL4581	P52732	Kinesin-like protein 1	80.12%	93.18%

Plants that contains it

• Anethum graveolens
• Cymbidium aloifolium
• Delphinium dictyocarpum
• Ladeania juncea
• Ligularia atroviolacea
• Scutellaria glabra
• Trifolium pannonicum

Cross-Links

• PubChem: 11096028
• NPASS: NPC103931
• LOTUS: LTS0047318
• wikiData: Q82276918