Dimericbiscognienyne B

Details

• Internal ID: 9946df54-7960-4cdc-a357-5ed3b35b11a9
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,2S,4S,5R,6S,10R,13S,15S,16R,18R)-8-methyl-2,15-bis(3-methylbut-2-enyl)-18-(3-methylbut-3-en-1-ynyl)-3,17-dioxapentacyclo[8.7.1.02,4.06,18.011,16]octadeca-8,11-diene-1,5,13,15-tetrol
• InChI: InChI=1S/C32H42O6/c1-18(2)8-11-29(35)17-22(33)16-23-24-14-21(7)15-25-26(34)28-31(37-28,13-10-20(5)6)32(36,38-27(23)29)30(24,25)12-9-19(3)4/h8,10,14,16,22,24-28,33-36H,3,11,13,15,17H2,1-2,4-7H3/t22-,24-,25-,26-,27-,28+,29+,30-,31+,32-/m1/s1
• InChI Key: ABIPLIQOPJCQBM-PMPREJSXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₆
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.29813906 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.87
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9152	91.52%
Caco-2	-	0.7729	77.29%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4466	44.66%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8581	85.81%
OATP1B3 inhibitior	+	0.9372	93.72%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7682	76.82%
P-glycoprotein inhibitior	+	0.6064	60.64%
P-glycoprotein substrate	+	0.5444	54.44%
CYP3A4 substrate	+	0.6751	67.51%
CYP2C9 substrate	-	0.6009	60.09%
CYP2D6 substrate	-	0.8355	83.55%
CYP3A4 inhibition	-	0.6857	68.57%
CYP2C9 inhibition	-	0.8117	81.17%
CYP2C19 inhibition	-	0.7650	76.50%
CYP2D6 inhibition	-	0.8961	89.61%
CYP1A2 inhibition	-	0.8524	85.24%
CYP2C8 inhibition	+	0.5815	58.15%
CYP inhibitory promiscuity	-	0.8047	80.47%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5589	55.89%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.9247	92.47%
Skin irritation	-	0.6480	64.80%
Skin corrosion	-	0.9003	90.03%
Ames mutagenesis	-	0.5544	55.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.3668	36.68%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5021	50.21%
skin sensitisation	-	0.7444	74.44%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.7932	79.32%
Acute Oral Toxicity (c)	III	0.4506	45.06%
Estrogen receptor binding	+	0.7278	72.78%
Androgen receptor binding	+	0.7191	71.91%
Thyroid receptor binding	+	0.6187	61.87%
Glucocorticoid receptor binding	+	0.6998	69.98%
Aromatase binding	+	0.7272	72.72%
PPAR gamma	+	0.6462	64.62%
Honey bee toxicity	-	0.7220	72.20%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9591	95.91%

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	95.76%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.04%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.93%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.17%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.77%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.33%	85.30%
CHEMBL3401	O75469	Pregnane X receptor	86.21%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.57%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	84.83%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.69%	97.25%
CHEMBL2581	P07339	Cathepsin D	82.22%	98.95%
CHEMBL1977	P11473	Vitamin D receptor	81.30%	99.43%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.63%	91.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683580
• LOTUS: LTS0133056
• wikiData: Q104908631