(+)-6-Endo-hydroxycamphor

Details

• Internal ID: 9bd7355b-db0a-4265-93da-e4a3cd391b65
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,4R,6R)-6-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• SMILES (Canonical): CC1(C2CC(C1(C(=O)C2)C)O)C
• SMILES (Isomeric): C[C@@]12[C@@H](C[C@@H](C1(C)C)CC2=O)O
• InChI: InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7-,10+/m1/s1
• InChI Key: UNOCSJVDJYDPTN-XSSZXYGBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.37
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• (1S,4R,6R)-6-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• CHEBI:64787
• DTXSID10720929
• 1935-16-6
• (1S,4R,6R)-6-Hydroxy-1,7,7-trimethylbicyclo(2.2.1)heptan-2-one
• RefChem:67218
• DTXCID60671674
• Q27133425

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.6697	66.97%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5512	55.12%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9450	94.50%
OATP1B3 inhibitior	+	0.9635	96.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9041	90.41%
P-glycoprotein inhibitior	-	0.9766	97.66%
P-glycoprotein substrate	-	0.8741	87.41%
CYP3A4 substrate	-	0.5468	54.68%
CYP2C9 substrate	-	0.6457	64.57%
CYP2D6 substrate	-	0.7918	79.18%
CYP3A4 inhibition	-	0.9618	96.18%
CYP2C9 inhibition	-	0.9189	91.89%
CYP2C19 inhibition	-	0.8503	85.03%
CYP2D6 inhibition	-	0.9626	96.26%
CYP1A2 inhibition	-	0.8426	84.26%
CYP2C8 inhibition	-	0.9849	98.49%
CYP inhibitory promiscuity	-	0.9749	97.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8113	81.13%
Carcinogenicity (trinary)	Non-required	0.6288	62.88%
Eye corrosion	-	0.9215	92.15%
Eye irritation	+	0.9533	95.33%
Skin irritation	+	0.7711	77.11%
Skin corrosion	-	0.8405	84.05%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6999	69.99%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6671	66.71%
skin sensitisation	+	0.6399	63.99%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6651	66.51%
Acute Oral Toxicity (c)	III	0.5993	59.93%
Estrogen receptor binding	-	0.8093	80.93%
Androgen receptor binding	-	0.6051	60.51%
Thyroid receptor binding	-	0.7842	78.42%
Glucocorticoid receptor binding	-	0.8587	85.87%
Aromatase binding	-	0.7663	76.63%
PPAR gamma	-	0.7514	75.14%
Honey bee toxicity	-	0.8604	86.04%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.6736	67.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.93%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.71%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.27%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.24%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.17%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.84%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.10%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.95%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	81.35%	94.75%

Plants that contains it

• Artemisia lucentica

Cross-Links

• PubChem: 57339278
• LOTUS: LTS0045599
• wikiData: Q27133425