(1R,2R,5R,9R,13R,14R,19R,22R,26R)-5,19-diphenyl-4,12,18,25-tetraoxaheptacyclo[13.6.5.01,17.02,14.03,8.09,13.022,26]hexacosa-3(8),16-diene-7,11,21,24-tetrone

Details

• Internal ID: b8e96672-8d11-404a-b34f-251993351874
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones
• IUPAC Name: (1R,2R,5R,9R,13R,14R,19R,22R,26R)-5,19-diphenyl-4,12,18,25-tetraoxaheptacyclo[13.6.5.01,17.02,14.03,8.09,13.022,26]hexacosa-3(8),16-diene-7,11,21,24-tetrone
• InChI: InChI=1S/C34H28O8/c35-21-14-22(16-7-3-1-4-8-16)40-33-28(21)19-12-26(37)42-32(19)29-18-11-25-34(30(29)33,20-13-27(38)41-31(18)20)24(36)15-23(39-25)17-9-5-2-6-10-17/h1-11,18-20,22-23,29-32H,12-15H2/t18?,19-,20+,22-,23-,29-,30+,31-,32+,34+/m1/s1
• InChI Key: SLSHVNWNIPBPDT-CEXVDJFASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₈O₈
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.17841785 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 4.33
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	-	0.8371	83.71%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7706	77.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8584	85.84%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9625	96.25%
P-glycoprotein inhibitior	+	0.8588	85.88%
P-glycoprotein substrate	-	0.6662	66.62%
CYP3A4 substrate	+	0.6110	61.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8591	85.91%
CYP3A4 inhibition	+	0.6902	69.02%
CYP2C9 inhibition	-	0.5671	56.71%
CYP2C19 inhibition	-	0.6799	67.99%
CYP2D6 inhibition	-	0.8871	88.71%
CYP1A2 inhibition	-	0.8960	89.60%
CYP2C8 inhibition	+	0.6825	68.25%
CYP inhibitory promiscuity	-	0.5956	59.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4247	42.47%
Eye corrosion	-	0.9606	96.06%
Eye irritation	-	0.8977	89.77%
Skin irritation	-	0.6650	66.50%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7331	73.31%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7673	76.73%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.8234	82.34%
Acute Oral Toxicity (c)	III	0.4732	47.32%
Estrogen receptor binding	+	0.8217	82.17%
Androgen receptor binding	+	0.7320	73.20%
Thyroid receptor binding	-	0.5478	54.78%
Glucocorticoid receptor binding	+	0.6949	69.49%
Aromatase binding	-	0.5212	52.12%
PPAR gamma	+	0.8093	80.93%
Honey bee toxicity	-	0.7800	78.00%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9831	98.31%

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	94.98%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.64%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.46%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.18%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.44%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.34%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.60%	98.95%
CHEMBL228	P31645	Serotonin transporter	85.73%	95.51%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.63%	83.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163194510
• LOTUS: LTS0203682
• wikiData: Q105255585