(1S)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaen-13-ol

Details

• Internal ID: ff3b0f90-bdd1-4cfe-ae67-f955ba4b7898
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: (1S)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaen-13-ol
• InChI: InChI=1S/C17H12O7/c18-17-5-19-14-8(1-2-10-15(14)23-7-20-10)16(17)24-11-4-13-12(3-9(11)17)21-6-22-13/h1-4,16,18H,5-7H2/t16-,17?/m0/s1
• InChI Key: OOCFJEXFOZXGCV-BHWOMJMDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂O₇
• Molecular Weight: 328.27 g/mol
• Exact Mass: 328.05830272 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9746	97.46%
Caco-2	+	0.5976	59.76%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6171	61.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9358	93.58%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6385	63.85%
P-glycoprotein inhibitior	-	0.6824	68.24%
P-glycoprotein substrate	-	0.8740	87.40%
CYP3A4 substrate	-	0.5144	51.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6916	69.16%
CYP3A4 inhibition	-	0.6915	69.15%
CYP2C9 inhibition	-	0.8320	83.20%
CYP2C19 inhibition	-	0.6177	61.77%
CYP2D6 inhibition	+	0.5000	50.00%
CYP1A2 inhibition	-	0.6024	60.24%
CYP2C8 inhibition	-	0.7440	74.40%
CYP inhibitory promiscuity	-	0.7612	76.12%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Warning	0.4640	46.40%
Eye corrosion	-	0.9885	98.85%
Eye irritation	+	0.7400	74.00%
Skin irritation	-	0.7145	71.45%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7385	73.85%
Micronuclear	+	0.7659	76.59%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7396	73.96%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6801	68.01%
Acute Oral Toxicity (c)	III	0.6208	62.08%
Estrogen receptor binding	+	0.8408	84.08%
Androgen receptor binding	+	0.7163	71.63%
Thyroid receptor binding	+	0.7841	78.41%
Glucocorticoid receptor binding	+	0.6472	64.72%
Aromatase binding	+	0.7609	76.09%
PPAR gamma	+	0.9261	92.61%
Honey bee toxicity	-	0.8782	87.82%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.4076	40.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.30%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.91%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.09%	96.77%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.13%	94.80%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.00%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.20%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.95%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.91%	97.09%
CHEMBL2039	P27338	Monoamine oxidase B	85.14%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.70%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.31%	95.56%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.85%	82.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.64%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.35%	100.00%

Plants that contains it

• Tephrosia rosea

Cross-Links

• PubChem: 163191258
• LOTUS: LTS0064260
• wikiData: Q105195296