godotol A

Details

• Internal ID: a69ba81e-c743-4175-822f-b9cf4c03d457
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclopentanols
• IUPAC Name: (1R)-3-[[(4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl]-4,4-dimethyl-2-methylidenecyclopentan-1-ol
• SMILES (Canonical): CC1=CC(CC1CC2C(=C)C(CC2(C)C)O)O
• SMILES (Isomeric): CC1=C[C@H](CC1CC2C(=C)[C@@H](CC2(C)C)O)O
• InChI: InChI=1S/C15H24O2/c1-9-5-12(16)6-11(9)7-13-10(2)14(17)8-15(13,3)4/h5,11-14,16-17H,2,6-8H2,1,3-4H3/t11?,12-,13?,14-/m1/s1
• InChI Key: FJECUPOJMUFFHN-FKZOYECMSA-N
• Popularity: 1 reference 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: 1.90
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL490362
• (1R)-3-[[(4S)-4-hydroxy-2-methylcyclopent-2-en-1-yl]methyl]-4,4-dimethyl-2-methylidenecyclopentan-1-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.6908	69.08%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4608	46.08%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.8582	85.82%
OATP1B3 inhibitior	+	0.9226	92.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8793	87.93%
P-glycoprotein inhibitior	-	0.9330	93.30%
P-glycoprotein substrate	-	0.7115	71.15%
CYP3A4 substrate	+	0.5762	57.62%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7263	72.63%
CYP3A4 inhibition	-	0.8058	80.58%
CYP2C9 inhibition	-	0.8879	88.79%
CYP2C19 inhibition	-	0.7229	72.29%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.8627	86.27%
CYP2C8 inhibition	-	0.7517	75.17%
CYP inhibitory promiscuity	-	0.7273	72.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7852	78.52%
Carcinogenicity (trinary)	Non-required	0.6455	64.55%
Eye corrosion	-	0.9583	95.83%
Eye irritation	-	0.5246	52.46%
Skin irritation	+	0.5188	51.88%
Skin corrosion	-	0.9307	93.07%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4684	46.84%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5515	55.15%
skin sensitisation	+	0.7441	74.41%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6142	61.42%
Acute Oral Toxicity (c)	III	0.6198	61.98%
Estrogen receptor binding	-	0.7871	78.71%
Androgen receptor binding	-	0.6611	66.11%
Thyroid receptor binding	-	0.5795	57.95%
Glucocorticoid receptor binding	-	0.5087	50.87%
Aromatase binding	-	0.5554	55.54%
PPAR gamma	-	0.6877	68.77%
Honey bee toxicity	-	0.8319	83.19%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9789	97.89%

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	94.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.13%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.17%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.63%	95.93%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.32%	83.57%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.28%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	86.14%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.40%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.26%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.18%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.53%	86.33%

Plants that contains it

• Pluchea arabica

Cross-Links

• PubChem: 11299346
• LOTUS: LTS0039684
• wikiData: Q104996007