Phomoaspardiol

Details

• Internal ID: 68af1c88-16d6-44a3-8901-535e4bd9146c
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: (1R)-1-(4-hydroxyphenyl)ethane-1,2-diol
• SMILES (Canonical): C1=CC(=CC=C1C(CO)O)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@H](CO)O)O
• InChI: InChI=1S/C8H10O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8-11H,5H2/t8-/m0/s1
• InChI Key: VYRWCSXMABWFDW-QMMMGPOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₃
• Molecular Weight: 154.16 g/mol
• Exact Mass: 154.062994177 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): 0.42
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• SCHEMBL7895108

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	+	0.5805	58.05%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8152	81.52%
OATP2B1 inhibitior	-	0.8666	86.66%
OATP1B1 inhibitior	+	0.8892	88.92%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9736	97.36%
P-glycoprotein inhibitior	-	0.9869	98.69%
P-glycoprotein substrate	-	0.9413	94.13%
CYP3A4 substrate	-	0.7798	77.98%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.6990	69.90%
CYP3A4 inhibition	-	0.9239	92.39%
CYP2C9 inhibition	-	0.9714	97.14%
CYP2C19 inhibition	-	0.9042	90.42%
CYP2D6 inhibition	-	0.9762	97.62%
CYP1A2 inhibition	-	0.8797	87.97%
CYP2C8 inhibition	-	0.8811	88.11%
CYP inhibitory promiscuity	-	0.9264	92.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7524	75.24%
Carcinogenicity (trinary)	Non-required	0.6207	62.07%
Eye corrosion	-	0.8475	84.75%
Eye irritation	+	0.9753	97.53%
Skin irritation	+	0.6623	66.23%
Skin corrosion	-	0.8047	80.47%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8447	84.47%
Micronuclear	-	0.7053	70.53%
Hepatotoxicity	-	0.7446	74.46%
skin sensitisation	+	0.8824	88.24%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.7176	71.76%
Acute Oral Toxicity (c)	III	0.7619	76.19%
Estrogen receptor binding	-	0.8831	88.31%
Androgen receptor binding	-	0.7431	74.31%
Thyroid receptor binding	-	0.7195	71.95%
Glucocorticoid receptor binding	-	0.8718	87.18%
Aromatase binding	-	0.8656	86.56%
PPAR gamma	-	0.6496	64.96%
Honey bee toxicity	-	0.8420	84.20%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.7823	78.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	95.45%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.96%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	91.19%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.61%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.58%	89.62%
CHEMBL4208	P20618	Proteasome component C5	80.03%	90.00%

Plants that contains it

• Coriandrum sativum
• Peucedanum japonicum

Cross-Links

• PubChem: 70222178
• LOTUS: LTS0239166
• wikiData: Q105299288