2-[(7R,10R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]decanyl]propan-2-ol

Details

• Internal ID: 577f076d-7a87-4b13-9656-8e7ae328abfc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(7R,10R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]decanyl]propan-2-ol
• SMILES (Canonical): CC1CCC23C1C2C(CCC3C)C(C)(C)O
• SMILES (Isomeric): C[C@@H]1CC[C@H](C2C13C2C(CC3)C)C(C)(C)O
• InChI: InChI=1S/C15H26O/c1-9-7-8-15-10(2)5-6-11(14(3,4)16)13(15)12(9)15/h9-13,16H,5-8H2,1-4H3/t9?,10-,11-,12?,13?,15?/m1/s1
• InChI Key: UDKJLEWHLZPFOR-VTXCLYSXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.47
• 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	+	0.9945	99.45%
Caco-2	+	0.7207	72.07%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.5694	56.94%
OATP2B1 inhibitior	-	0.8484	84.84%
OATP1B1 inhibitior	+	0.9617	96.17%
OATP1B3 inhibitior	+	0.9168	91.68%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9406	94.06%
P-glycoprotein inhibitior	-	0.9291	92.91%
P-glycoprotein substrate	-	0.8578	85.78%
CYP3A4 substrate	-	0.5139	51.39%
CYP2C9 substrate	+	0.6107	61.07%
CYP2D6 substrate	-	0.7221	72.21%
CYP3A4 inhibition	-	0.9132	91.32%
CYP2C9 inhibition	+	0.5232	52.32%
CYP2C19 inhibition	-	0.6232	62.32%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	-	0.5881	58.81%
CYP2C8 inhibition	-	0.8968	89.68%
CYP inhibitory promiscuity	-	0.8115	81.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6319	63.19%
Eye corrosion	-	0.9387	93.87%
Eye irritation	+	0.7899	78.99%
Skin irritation	-	0.6068	60.68%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6040	60.40%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5031	50.31%
skin sensitisation	+	0.5718	57.18%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7448	74.48%
Acute Oral Toxicity (c)	III	0.7831	78.31%
Estrogen receptor binding	-	0.5970	59.70%
Androgen receptor binding	+	0.5774	57.74%
Thyroid receptor binding	+	0.6279	62.79%
Glucocorticoid receptor binding	-	0.5454	54.54%
Aromatase binding	-	0.7234	72.34%
PPAR gamma	-	0.7859	78.59%
Honey bee toxicity	-	0.9095	90.95%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9813	98.13%

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	98.37%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.35%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.42%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.49%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.49%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.77%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.70%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.35%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.96%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.13%	86.00%

Plants that contains it

• Hypericum perforatum

Cross-Links

• PubChem: 91747362
• NPASS: NPC168943