(+)-dimericbiscognienyne A

Details

• Internal ID: dd197c45-e708-49f7-82e2-13820788950a
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,2S,4S,5R,6S,10R,13R,14S,16R,17R,19R)-8-methyl-2,16-bis(3-methylbut-2-enyl)-19-(3-methylbut-3-en-1-ynyl)-3,15,18-trioxahexacyclo[8.8.1.02,4.06,19.011,17.014,16]nonadeca-8,11-diene-1,5,13-triol
• InChI: InChI=1S/C32H40O6/c1-17(2)8-11-29-22-14-20(7)15-23(29)25(34)28-31(37-28,13-10-19(5)6)32(29,35)38-26-21(22)16-24(33)27-30(26,36-27)12-9-18(3)4/h9-10,14,16,22-28,33-35H,1,12-13,15H2,2-7H3/t22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32-/m1/s1
• InChI Key: QRTJPUUIKLHVKV-XKMGAFKHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₀O₆
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.28248899 g/mol
• Topological Polar Surface Area (TPSA): 95.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.89
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9439	94.39%
Caco-2	-	0.7771	77.71%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5595	55.95%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8423	84.23%
OATP1B3 inhibitior	+	0.9182	91.82%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7651	76.51%
P-glycoprotein inhibitior	+	0.6049	60.49%
P-glycoprotein substrate	+	0.5512	55.12%
CYP3A4 substrate	+	0.6721	67.21%
CYP2C9 substrate	-	0.8010	80.10%
CYP2D6 substrate	-	0.8242	82.42%
CYP3A4 inhibition	-	0.7851	78.51%
CYP2C9 inhibition	-	0.7860	78.60%
CYP2C19 inhibition	-	0.7408	74.08%
CYP2D6 inhibition	-	0.9019	90.19%
CYP1A2 inhibition	-	0.8208	82.08%
CYP2C8 inhibition	+	0.5694	56.94%
CYP inhibitory promiscuity	-	0.7552	75.52%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5647	56.47%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.9216	92.16%
Skin irritation	-	0.6489	64.89%
Skin corrosion	-	0.9014	90.14%
Ames mutagenesis	-	0.5944	59.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.4322	43.22%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5646	56.46%
skin sensitisation	-	0.7205	72.05%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.8257	82.57%
Acute Oral Toxicity (c)	III	0.4375	43.75%
Estrogen receptor binding	+	0.7271	72.71%
Androgen receptor binding	+	0.7438	74.38%
Thyroid receptor binding	+	0.6468	64.68%
Glucocorticoid receptor binding	+	0.7075	70.75%
Aromatase binding	+	0.7584	75.84%
PPAR gamma	+	0.6943	69.43%
Honey bee toxicity	-	0.7522	75.22%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9763	97.63%

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	96.19%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.64%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	89.60%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	88.64%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.13%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.85%	96.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.93%	91.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.34%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139049444
• LOTUS: LTS0115035
• wikiData: Q105226606