Cerberidol

Details

• Internal ID: 3f6b2881-ec93-4c77-b096-053f9308b80f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: 2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol
• SMILES (Canonical): C1CC(=C(C1CO)CO)CCO
• SMILES (Isomeric): C1CC(=C([C@H]1CO)CO)CCO
• InChI: InChI=1S/C9H16O3/c10-4-3-7-1-2-8(5-11)9(7)6-12/h8,10-12H,1-6H2/t8-/m1/s1
• InChI Key: SNRXLUZYBRTVHL-MRVPVSSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₃
• Molecular Weight: 172.22 g/mol
• Exact Mass: 172.109944368 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): 0.06
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• 126594-64-7
• 2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol
• (S)-(3-(2-Hydroxyethyl)cyclopent-2-ene-1,2-diyl)dimethanol
• starbld0005961
• 2-Cyclopentene-1,2-dimethanol, 3-(2-hydroxyethyl)-, (S)-; (1S)-3-(2-Hydroxyethyl)-2-cyclopentene-1,2-dimethanol
• AKOS032962354
• FS-10276

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9508	95.08%
Caco-2	-	0.6655	66.55%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6166	61.66%
OATP2B1 inhibitior	-	0.8444	84.44%
OATP1B1 inhibitior	+	0.9320	93.20%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7320	73.20%
BSEP inhibitior	-	0.9018	90.18%
P-glycoprotein inhibitior	-	0.9806	98.06%
P-glycoprotein substrate	-	0.9081	90.81%
CYP3A4 substrate	-	0.6524	65.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7134	71.34%
CYP3A4 inhibition	-	0.9177	91.77%
CYP2C9 inhibition	-	0.8972	89.72%
CYP2C19 inhibition	-	0.8714	87.14%
CYP2D6 inhibition	-	0.9352	93.52%
CYP1A2 inhibition	-	0.8776	87.76%
CYP2C8 inhibition	-	0.9046	90.46%
CYP inhibitory promiscuity	-	0.8693	86.93%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Non-required	0.6039	60.39%
Eye corrosion	-	0.6938	69.38%
Eye irritation	+	0.9869	98.69%
Skin irritation	-	0.6679	66.79%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6098	60.98%
Micronuclear	-	0.9341	93.41%
Hepatotoxicity	-	0.5715	57.15%
skin sensitisation	-	0.6092	60.92%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.4881	48.81%
Acute Oral Toxicity (c)	III	0.8424	84.24%
Estrogen receptor binding	-	0.9335	93.35%
Androgen receptor binding	-	0.7447	74.47%
Thyroid receptor binding	-	0.8373	83.73%
Glucocorticoid receptor binding	-	0.7895	78.95%
Aromatase binding	-	0.8792	87.92%
PPAR gamma	-	0.7881	78.81%
Honey bee toxicity	-	0.9284	92.84%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.6479	64.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	91.62%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.35%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	90.34%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.81%	91.11%

Plants that contains it

• Cerbera manghas

Cross-Links

• PubChem: 91884924
• LOTUS: LTS0127022
• wikiData: Q105256650