2,16-Dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3(30),4,6,10,12,14,17(22),18,20,25,28-dodecaene-4,5,18-triol

Details

• Internal ID: 269440db-2e8e-4e9d-b521-2c4a828c4dfb
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3(30),4,6,10,12,14,17(22),18,20,25,28-dodecaene-4,5,18-triol
• InChI: InChI=1S/C28H24O5/c29-23-6-3-5-21-13-8-18-10-14-22(15-11-18)32-26-17-19(16-24(30)27(26)31)9-12-20-4-1-2-7-25(20)33-28(21)23/h1-7,10-11,14-17,29-31H,8-9,12-13H2
• InChI Key: SCWKUSONPRYOHV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄O₅
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.16237386 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.27
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7706	77.06%
Caco-2	-	0.7638	76.38%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7530	75.30%
OATP2B1 inhibitior	-	0.5745	57.45%
OATP1B1 inhibitior	+	0.9048	90.48%
OATP1B3 inhibitior	+	0.9820	98.20%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8854	88.54%
P-glycoprotein inhibitior	+	0.8313	83.13%
P-glycoprotein substrate	-	0.7829	78.29%
CYP3A4 substrate	+	0.5399	53.99%
CYP2C9 substrate	-	0.6091	60.91%
CYP2D6 substrate	+	0.3718	37.18%
CYP3A4 inhibition	-	0.9213	92.13%
CYP2C9 inhibition	+	0.6126	61.26%
CYP2C19 inhibition	-	0.6457	64.57%
CYP2D6 inhibition	-	0.8867	88.67%
CYP1A2 inhibition	+	0.7671	76.71%
CYP2C8 inhibition	+	0.5102	51.02%
CYP inhibitory promiscuity	-	0.7134	71.34%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5150	51.50%
Eye corrosion	-	0.9763	97.63%
Eye irritation	+	0.5849	58.49%
Skin irritation	+	0.5252	52.52%
Skin corrosion	-	0.8900	89.00%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7405	74.05%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.6007	60.07%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5086	50.86%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7496	74.96%
Acute Oral Toxicity (c)	III	0.5548	55.48%
Estrogen receptor binding	+	0.8847	88.47%
Androgen receptor binding	+	0.8474	84.74%
Thyroid receptor binding	+	0.6049	60.49%
Glucocorticoid receptor binding	+	0.7042	70.42%
Aromatase binding	+	0.6294	62.94%
PPAR gamma	+	0.8733	87.33%
Honey bee toxicity	-	0.9130	91.30%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.8596	85.96%

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	99.61%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.54%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.19%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.48%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.24%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.67%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.67%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.24%	86.33%

Plants that contains it

• Marchantia polymorpha

Cross-Links

• PubChem: 163015246
• LOTUS: LTS0225310
• wikiData: Q105250460