Officinaruminane A

Details

• Internal ID: d939cc29-1330-468d-9061-a5041bf16463
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)pyridin-3-yl]-3-phenylpropan-1-one
• SMILES (Canonical): C1=CC=C(C=C1)CCC2=C(C=C(C(=N2)CCC3=CC=CC=C3)C(=O)CCC4=CC=CC=C4)C(=O)CCC5=CC=CC=C5
• SMILES (Isomeric): C1=CC=C(C=C1)CCC2=C(C=C(C(=N2)CCC3=CC=CC=C3)C(=O)CCC4=CC=CC=C4)C(=O)CCC5=CC=CC=C5
• InChI: InChI=1S/C39H37NO2/c41-38(27-23-32-17-9-3-10-18-32)34-29-35(39(42)28-24-33-19-11-4-12-20-33)37(26-22-31-15-7-2-8-16-31)40-36(34)25-21-30-13-5-1-6-14-30/h1-20,29H,21-28H2
• InChI Key: CBTOVLLQCAVBSN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₇NO₂
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.282429423 g/mol
• Topological Polar Surface Area (TPSA): 47.00 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 8.28
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	-	0.8220	82.20%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9155	91.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9327	93.27%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9929	99.29%
P-glycoprotein inhibitior	+	0.9345	93.45%
P-glycoprotein substrate	-	0.8568	85.68%
CYP3A4 substrate	-	0.6709	67.09%
CYP2C9 substrate	-	0.7786	77.86%
CYP2D6 substrate	-	0.8247	82.47%
CYP3A4 inhibition	+	0.5201	52.01%
CYP2C9 inhibition	-	0.5063	50.63%
CYP2C19 inhibition	+	0.6625	66.25%
CYP2D6 inhibition	-	0.8801	88.01%
CYP1A2 inhibition	+	0.8596	85.96%
CYP2C8 inhibition	+	0.6453	64.53%
CYP inhibitory promiscuity	+	0.5646	56.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7458	74.58%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.8088	80.88%
Skin irritation	-	0.5795	57.95%
Skin corrosion	-	0.9283	92.83%
Ames mutagenesis	-	0.7024	70.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.9385	93.85%
Micronuclear	-	0.6041	60.41%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8253	82.53%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6897	68.97%
Acute Oral Toxicity (c)	III	0.6424	64.24%
Estrogen receptor binding	+	0.7780	77.80%
Androgen receptor binding	+	0.6119	61.19%
Thyroid receptor binding	+	0.5200	52.00%
Glucocorticoid receptor binding	+	0.6278	62.78%
Aromatase binding	-	0.4944	49.44%
PPAR gamma	+	0.7112	71.12%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.7779	77.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.36%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.96%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.76%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.84%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.23%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	87.02%	90.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	84.40%	93.81%
CHEMBL3401	O75469	Pregnane X receptor	84.29%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.76%	95.56%
CHEMBL4531	P17931	Galectin-3	82.44%	96.90%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.36%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.66%	91.11%
CHEMBL2535	P11166	Glucose transporter	81.52%	98.75%

Plants that contains it

• Alpinia officinarum

Cross-Links

• PubChem: 102163190
• NPASS: NPC172887
• LOTUS: LTS0207856
• wikiData: Q104952839