Ohobanin

Details

• Internal ID: a63a7a67-b8d3-4177-8e0d-06849cc7b3db
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives
• IUPAC Name: 3-hydroxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one
• InChI: InChI=1S/C18H18O3/c1-12-11-18(2,3)17(21)15(16(12)20)14(19)10-9-13-7-5-4-6-8-13/h4-11,20H,1-3H3/b10-9+
• InChI Key: IOUXZJVNUQGFQK-MDZDMXLPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₃
• Molecular Weight: 282.30 g/mol
• Exact Mass: 282.125594432 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• LMPK12120414

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.7270	72.70%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9099	90.99%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8661	86.61%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.5776	57.76%
P-glycoprotein inhibitior	-	0.7937	79.37%
P-glycoprotein substrate	-	0.9331	93.31%
CYP3A4 substrate	-	0.5408	54.08%
CYP2C9 substrate	-	0.8003	80.03%
CYP2D6 substrate	-	0.8775	87.75%
CYP3A4 inhibition	-	0.8103	81.03%
CYP2C9 inhibition	+	0.6264	62.64%
CYP2C19 inhibition	+	0.6316	63.16%
CYP2D6 inhibition	-	0.8979	89.79%
CYP1A2 inhibition	-	0.7128	71.28%
CYP2C8 inhibition	+	0.4893	48.93%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6257	62.57%
Carcinogenicity (trinary)	Non-required	0.5854	58.54%
Eye corrosion	-	0.9609	96.09%
Eye irritation	-	0.6683	66.83%
Skin irritation	-	0.5799	57.99%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5195	51.95%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	+	0.7413	74.13%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.5664	56.64%
Acute Oral Toxicity (c)	III	0.5482	54.82%
Estrogen receptor binding	+	0.8866	88.66%
Androgen receptor binding	+	0.7367	73.67%
Thyroid receptor binding	+	0.5233	52.33%
Glucocorticoid receptor binding	-	0.6954	69.54%
Aromatase binding	+	0.7961	79.61%
PPAR gamma	+	0.6017	60.17%
Honey bee toxicity	-	0.9433	94.33%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9875	98.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.10%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	93.66%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.59%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.33%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.31%	94.62%
CHEMBL1937	Q92769	Histone deacetylase 2	89.63%	94.75%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.35%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.56%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.18%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.64%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	82.25%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.06%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.43%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.21%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14524436
• LOTUS: LTS0015338
• wikiData: Q76423870