Guatterin A

Details

• Internal ID: 1122e4b3-45fd-4a1f-84d8-37374188610f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1R,2E,6E,10E)-3-(hydroxymethyl)-7,11-dimethylcyclododeca-2,6,10-trien-1-ol
• InChI: InChI=1S/C15H24O2/c1-12-5-3-7-13(2)9-15(17)10-14(11-16)8-4-6-12/h6-7,10,15-17H,3-5,8-9,11H2,1-2H3/b12-6+,13-7+,14-10+/t15-/m1/s1
• InChI Key: RCJTUBLQPQRESN-FJOWFKQPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 3-Hydroxymethyl-7,11-dimethyl-cyclododeca-2,6,10-trienol
• (2E,6E,10E)-3-(hydroxymethyl)-7,11-dimethylcyclododeca-2,6,10-trien-1-ol
• 1,5,9-cyclododecatriene-1-methanol, 3-hydroxy-5,9-dimethyl-, (1E,3R,5E,9E)-
• InChI=1/C15H24O2/c1-12-5-3-7-13(2)9-15(17)10-14(11-16)8-4-6-12/h6-7,10,15-17H,3-5,8-9,11H2,1-2H3/b12-6+,13-7+,14-10+/t15-/m1/s

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.9146	91.46%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5465	54.65%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.9538	95.38%
OATP1B3 inhibitior	+	0.9673	96.73%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6885	68.85%
BSEP inhibitior	-	0.5649	56.49%
P-glycoprotein inhibitior	-	0.9391	93.91%
P-glycoprotein substrate	-	0.8967	89.67%
CYP3A4 substrate	-	0.5932	59.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7295	72.95%
CYP3A4 inhibition	-	0.5727	57.27%
CYP2C9 inhibition	-	0.8791	87.91%
CYP2C19 inhibition	-	0.8381	83.81%
CYP2D6 inhibition	-	0.8431	84.31%
CYP1A2 inhibition	-	0.5698	56.98%
CYP2C8 inhibition	-	0.8854	88.54%
CYP inhibitory promiscuity	-	0.8076	80.76%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6958	69.58%
Eye corrosion	-	0.9363	93.63%
Eye irritation	-	0.5845	58.45%
Skin irritation	-	0.7551	75.51%
Skin corrosion	-	0.9696	96.96%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5578	55.78%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6197	61.97%
skin sensitisation	+	0.6711	67.11%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.5642	56.42%
Acute Oral Toxicity (c)	III	0.7767	77.67%
Estrogen receptor binding	-	0.8324	83.24%
Androgen receptor binding	-	0.7837	78.37%
Thyroid receptor binding	-	0.7313	73.13%
Glucocorticoid receptor binding	-	0.6007	60.07%
Aromatase binding	-	0.6805	68.05%
PPAR gamma	-	0.5697	56.97%
Honey bee toxicity	-	0.9499	94.99%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7641	76.41%

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	95.16%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.78%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.17%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.89%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.07%	97.09%
CHEMBL4208	P20618	Proteasome component C5	81.28%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.74%	95.56%

Plants that contains it

• Guatteria guianensis

Cross-Links

• PubChem: 643652
• LOTUS: LTS0258203
• wikiData: Q105233721