3-Hydroxycalamenene

Details

• Internal ID: 75892145-d5ac-48e9-9d14-b8ac07844763
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4,7-dimethyl-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-ol
• SMILES (Canonical): CC1CC(C(C2=C1C=CC(=C2)C)C(C)C)O
• SMILES (Isomeric): CC1CC(C(C2=C1C=CC(=C2)C)C(C)C)O
• InChI: InChI=1S/C15H22O/c1-9(2)15-13-7-10(3)5-6-12(13)11(4)8-14(15)16/h5-7,9,11,14-16H,8H2,1-4H3
• InChI Key: HTPALWBCPQXQBN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.60
• 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	+	1.0000	100.00%
Caco-2	+	0.7817	78.17%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5258	52.58%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.9304	93.04%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8158	81.58%
P-glycoprotein inhibitior	-	0.9551	95.51%
P-glycoprotein substrate	-	0.6880	68.80%
CYP3A4 substrate	-	0.5603	56.03%
CYP2C9 substrate	-	0.5764	57.64%
CYP2D6 substrate	+	0.4907	49.07%
CYP3A4 inhibition	-	0.9588	95.88%
CYP2C9 inhibition	-	0.7717	77.17%
CYP2C19 inhibition	-	0.6651	66.51%
CYP2D6 inhibition	-	0.8477	84.77%
CYP1A2 inhibition	+	0.8595	85.95%
CYP2C8 inhibition	-	0.9024	90.24%
CYP inhibitory promiscuity	-	0.8031	80.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7629	76.29%
Carcinogenicity (trinary)	Non-required	0.5719	57.19%
Eye corrosion	-	0.9388	93.88%
Eye irritation	-	0.8831	88.31%
Skin irritation	-	0.5776	57.76%
Skin corrosion	-	0.8765	87.65%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6942	69.42%
Micronuclear	-	0.8423	84.23%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.7858	78.58%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8400	84.00%
Acute Oral Toxicity (c)	III	0.7699	76.99%
Estrogen receptor binding	-	0.8147	81.47%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6009	60.09%
Glucocorticoid receptor binding	-	0.8398	83.98%
Aromatase binding	-	0.9212	92.12%
PPAR gamma	-	0.8101	81.01%
Honey bee toxicity	-	0.9413	94.13%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9175	91.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	94.84%	97.23%
CHEMBL2581	P07339	Cathepsin D	94.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.12%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.55%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.58%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.01%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.75%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.67%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.17%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.56%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.09%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.95%	97.09%
CHEMBL4444	P04070	Vitamin K-dependent protein C	82.77%	93.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.58%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.58%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.26%	100.00%

Plants that contains it

• Alpinia oxyphylla

Cross-Links

• PubChem: 101417936
• NPASS: NPC287290