6-(Hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid

Details

• Internal ID: 343b6561-6e0e-4a73-ae7c-6d76164ec97d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: 6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid
• SMILES (Canonical): CC1CCC2C13CC(CC3C(=C2)CO)(C)C(=O)O
• SMILES (Isomeric): CC1CCC2C13CC(CC3C(=C2)CO)(C)C(=O)O
• InChI: InChI=1S/C15H22O3/c1-9-3-4-11-5-10(7-16)12-6-14(2,13(17)18)8-15(9,11)12/h5,9,11-12,16H,3-4,6-8H2,1-2H3,(H,17,18)
• InChI Key: VZTMBTUPWNGPQT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.45
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.6997	69.97%
Blood Brain Barrier	+	0.7355	73.55%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5313	53.13%
OATP2B1 inhibitior	-	0.8462	84.62%
OATP1B1 inhibitior	+	0.8613	86.13%
OATP1B3 inhibitior	+	0.9011	90.11%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5649	56.49%
BSEP inhibitior	-	0.9360	93.60%
P-glycoprotein inhibitior	-	0.9734	97.34%
P-glycoprotein substrate	-	0.6166	61.66%
CYP3A4 substrate	+	0.5126	51.26%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.8632	86.32%
CYP3A4 inhibition	-	0.8350	83.50%
CYP2C9 inhibition	-	0.7190	71.90%
CYP2C19 inhibition	-	0.8717	87.17%
CYP2D6 inhibition	-	0.9038	90.38%
CYP1A2 inhibition	-	0.7373	73.73%
CYP2C8 inhibition	-	0.9165	91.65%
CYP inhibitory promiscuity	-	0.8437	84.37%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6010	60.10%
Eye corrosion	-	0.9485	94.85%
Eye irritation	-	0.7326	73.26%
Skin irritation	-	0.7671	76.71%
Skin corrosion	-	0.9798	97.98%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5937	59.37%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5208	52.08%
skin sensitisation	+	0.4831	48.31%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6700	67.00%
Acute Oral Toxicity (c)	III	0.5918	59.18%
Estrogen receptor binding	-	0.6829	68.29%
Androgen receptor binding	-	0.5226	52.26%
Thyroid receptor binding	-	0.6541	65.41%
Glucocorticoid receptor binding	+	0.5761	57.61%
Aromatase binding	-	0.7549	75.49%
PPAR gamma	-	0.6785	67.85%
Honey bee toxicity	-	0.9577	95.77%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9900	99.00%

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	96.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.58%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.81%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.14%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.53%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.26%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.83%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584837
• LOTUS: LTS0034722
• wikiData: Q77376758