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-4,5,18,19-tetrol

Details

• Internal ID: 87afbfe4-dec8-4783-a5e7-e57f3b042675
• 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-4,5,18,19-tetrol
• InChI: InChI=1S/C28H24O6/c29-22-14-11-20-10-5-17-7-12-21(13-8-17)33-25-16-18(15-23(30)26(25)31)6-9-19-3-1-2-4-24(19)34-28(20)27(22)32/h1-4,7-8,11-16,29-32H,5-6,9-10H2
• InChI Key: IXGWAXWHFGDABW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄O₆
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.15728848 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.98
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• 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	-	0.8173	81.73%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7530	75.30%
OATP2B1 inhibitior	-	0.5717	57.17%
OATP1B1 inhibitior	+	0.8875	88.75%
OATP1B3 inhibitior	+	0.9820	98.20%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8845	88.45%
P-glycoprotein inhibitior	+	0.8344	83.44%
P-glycoprotein substrate	-	0.8403	84.03%
CYP3A4 substrate	+	0.5280	52.80%
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	+	0.4548	45.48%
CYP inhibitory promiscuity	-	0.7134	71.34%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5150	51.50%
Eye corrosion	-	0.9763	97.63%
Eye irritation	-	0.4805	48.05%
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	+	0.8152	81.52%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.6007	60.07%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.5086	50.86%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7848	78.48%
Acute Oral Toxicity (c)	III	0.5548	55.48%
Estrogen receptor binding	+	0.8955	89.55%
Androgen receptor binding	+	0.8883	88.83%
Thyroid receptor binding	+	0.6208	62.08%
Glucocorticoid receptor binding	+	0.6969	69.69%
Aromatase binding	+	0.5502	55.02%
PPAR gamma	+	0.8357	83.57%
Honey bee toxicity	-	0.9172	91.72%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
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	99.76%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.34%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.93%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.11%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.76%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.77%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.74%	93.40%

Plants that contains it

• Marchantia polymorpha

Cross-Links

• PubChem: 162852238
• LOTUS: LTS0063719
• wikiData: Q105122148