Murrayanol

Details

• Internal ID: ec6f5772-3733-453f-9af2-ef4589dd8c03
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methoxy-6-methyl-9H-carbazol-2-ol
• SMILES (Canonical): CC1=CC2=C(C=C1OC)NC3=C2C=CC(=C3CC=C(C)CCC=C(C)C)O
• SMILES (Isomeric): CC1=CC2=C(C=C1OC)NC3=C2C=CC(=C3C/C=C(\C)/CCC=C(C)C)O
• InChI: InChI=1S/C24H29NO2/c1-15(2)7-6-8-16(3)9-10-19-22(26)12-11-18-20-13-17(4)23(27-5)14-21(20)25-24(18)19/h7,9,11-14,25-26H,6,8,10H2,1-5H3/b16-9+
• InChI Key: RTEIBQDXHHQYRJ-CXUHLZMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₉NO₂
• Molecular Weight: 363.50 g/mol
• Exact Mass: 363.219829168 g/mol
• Topological Polar Surface Area (TPSA): 45.20 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 6.58
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 144525-81-5
• 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methoxy-6-methyl-9H-carbazol-2-ol
• Murrayanol?
• CHEBI:174857
• RTEIBQDXHHQYRJ-CXUHLZMHSA-N
• DTXSID301019966
• AKOS040735809
• FS-7579
• HY-116933
• CS-0066824
• 1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-methoxy-6-methyl-9H-carbazol-2-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9975	99.75%
Caco-2	+	0.5509	55.09%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6409	64.09%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8922	89.22%
OATP1B3 inhibitior	+	0.9179	91.79%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9326	93.26%
P-glycoprotein inhibitior	+	0.6839	68.39%
P-glycoprotein substrate	-	0.6393	63.93%
CYP3A4 substrate	+	0.5813	58.13%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.6644	66.44%
CYP3A4 inhibition	+	0.8863	88.63%
CYP2C9 inhibition	+	0.5462	54.62%
CYP2C19 inhibition	+	0.7201	72.01%
CYP2D6 inhibition	-	0.6107	61.07%
CYP1A2 inhibition	+	0.8871	88.71%
CYP2C8 inhibition	+	0.6860	68.60%
CYP inhibitory promiscuity	+	0.9543	95.43%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5834	58.34%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.7460	74.60%
Skin irritation	-	0.8095	80.95%
Skin corrosion	-	0.9195	91.95%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7803	78.03%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7934	79.34%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8025	80.25%
Acute Oral Toxicity (c)	III	0.5856	58.56%
Estrogen receptor binding	+	0.8979	89.79%
Androgen receptor binding	+	0.6359	63.59%
Thyroid receptor binding	+	0.8246	82.46%
Glucocorticoid receptor binding	+	0.8896	88.96%
Aromatase binding	+	0.7772	77.72%
PPAR gamma	+	0.8433	84.33%
Honey bee toxicity	-	0.8589	85.89%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9901	99.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.29%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.37%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	93.88%	91.49%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.82%	97.21%
CHEMBL1937	Q92769	Histone deacetylase 2	92.58%	94.75%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	92.29%	91.79%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	92.12%	98.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.66%	92.08%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.16%	95.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.95%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.57%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.56%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.35%	89.62%
CHEMBL2581	P07339	Cathepsin D	88.53%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.37%	99.15%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.06%	92.94%
CHEMBL255	P29275	Adenosine A2b receptor	88.02%	98.59%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.98%	86.33%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.00%	92.68%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	84.56%	95.70%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.52%	91.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.80%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.55%	96.95%
CHEMBL2535	P11166	Glucose transporter	83.06%	98.75%
CHEMBL4208	P20618	Proteasome component C5	82.85%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	82.67%	94.73%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	82.08%	89.32%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.02%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.57%	96.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.09%	85.30%

Plants that contains it

• Murraya koenigii

Cross-Links

• PubChem: 9975970
• LOTUS: LTS0117183
• wikiData: Q105245098