Rhaphidecursinol A

Details

• Internal ID: 62d98ca7-362f-4834-9ca5-2504c983042e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol
• SMILES (Canonical): CC=CC1=CC(=C(C(=C1)OC)OC(CC2=CC(=C(C(=C2)OC)OC)OC)CO)OC
• SMILES (Isomeric): C/C=C/C1=CC(=C(C(=C1)OC)OC(CC2=CC(=C(C(=C2)OC)OC)OC)CO)OC
• InChI: InChI=1S/C23H30O7/c1-7-8-15-10-20(27-4)23(21(11-15)28-5)30-17(14-24)9-16-12-18(25-2)22(29-6)19(13-16)26-3/h7-8,10-13,17,24H,9,14H2,1-6H3/b8-7+
• InChI Key: DUJNSKUXRWKFJS-BQYQJAHWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₇
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.19915329 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.75
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

• CHEMBL462320

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	+	0.7594	75.94%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8027	80.27%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.8732	87.32%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9586	95.86%
P-glycoprotein inhibitior	+	0.8603	86.03%
P-glycoprotein substrate	-	0.7541	75.41%
CYP3A4 substrate	+	0.5075	50.75%
CYP2C9 substrate	-	0.5994	59.94%
CYP2D6 substrate	-	0.6691	66.91%
CYP3A4 inhibition	+	0.6274	62.74%
CYP2C9 inhibition	-	0.8971	89.71%
CYP2C19 inhibition	+	0.5728	57.28%
CYP2D6 inhibition	-	0.8821	88.21%
CYP1A2 inhibition	+	0.6343	63.43%
CYP2C8 inhibition	+	0.6566	65.66%
CYP inhibitory promiscuity	+	0.5862	58.62%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8471	84.71%
Carcinogenicity (trinary)	Non-required	0.7329	73.29%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.8850	88.50%
Skin irritation	-	0.8541	85.41%
Skin corrosion	-	0.9778	97.78%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8775	87.75%
Micronuclear	-	0.5608	56.08%
Hepatotoxicity	-	0.5572	55.72%
skin sensitisation	-	0.6501	65.01%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.7287	72.87%
Acute Oral Toxicity (c)	III	0.6716	67.16%
Estrogen receptor binding	+	0.7946	79.46%
Androgen receptor binding	-	0.5776	57.76%
Thyroid receptor binding	+	0.7440	74.40%
Glucocorticoid receptor binding	+	0.7477	74.77%
Aromatase binding	-	0.5551	55.51%
PPAR gamma	+	0.6836	68.36%
Honey bee toxicity	-	0.7928	79.28%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9049	90.49%

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	96.83%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.25%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.58%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	89.37%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.55%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.42%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.07%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.02%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.74%	95.56%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	84.60%	96.09%
CHEMBL4302	P08183	P-glycoprotein 1	82.36%	92.98%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.22%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.04%	89.00%
CHEMBL2535	P11166	Glucose transporter	80.95%	98.75%

Plants that contains it

• Rhaphidophora decursiva

Cross-Links

• PubChem: 44559996
• LOTUS: LTS0011134
• wikiData: Q104989260