Chabamide G

Details

• Internal ID: 743e2079-1496-4f71-85bd-f044bf694d4f
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: [(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-pyrrolidin-1-ylmethanone
• SMILES (Canonical): C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7
• SMILES (Isomeric): C1CCN(C1)C(=O)[C@@H]2C=C[C@@H]([C@H]([C@@H]2/C=C/C3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7
• InChI: InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2/b8-5+/t23-,24-,25-,30-/m1/s1
• InChI Key: IEIIDTPGDULIBF-KFIHGQDKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₄N₂O₆
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.24168681 g/mol
• Topological Polar Surface Area (TPSA): 77.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.60
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9792	97.92%
Caco-2	-	0.7317	73.17%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7740	77.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9187	91.87%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6914	69.14%
BSEP inhibitior	+	0.9839	98.39%
P-glycoprotein inhibitior	+	0.9341	93.41%
P-glycoprotein substrate	-	0.8036	80.36%
CYP3A4 substrate	+	0.5383	53.83%
CYP2C9 substrate	+	0.6190	61.90%
CYP2D6 substrate	-	0.8222	82.22%
CYP3A4 inhibition	+	0.9128	91.28%
CYP2C9 inhibition	-	0.6643	66.43%
CYP2C19 inhibition	-	0.5683	56.83%
CYP2D6 inhibition	-	0.6694	66.94%
CYP1A2 inhibition	+	0.5179	51.79%
CYP2C8 inhibition	-	0.6904	69.04%
CYP inhibitory promiscuity	+	0.7390	73.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5467	54.67%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.9279	92.79%
Skin irritation	-	0.7637	76.37%
Skin corrosion	-	0.9246	92.46%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8462	84.62%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6304	63.04%
skin sensitisation	-	0.8725	87.25%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7504	75.04%
Acute Oral Toxicity (c)	III	0.7121	71.21%
Estrogen receptor binding	+	0.7142	71.42%
Androgen receptor binding	+	0.7798	77.98%
Thyroid receptor binding	+	0.5214	52.14%
Glucocorticoid receptor binding	+	0.6960	69.60%
Aromatase binding	+	0.5230	52.30%
PPAR gamma	-	0.4897	48.97%
Honey bee toxicity	-	0.8483	84.83%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9766	97.66%

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	93.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.54%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.66%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.41%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	89.95%	89.63%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	89.15%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.60%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.57%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.31%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.27%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.81%	94.45%
CHEMBL2039	P27338	Monoamine oxidase B	84.42%	92.51%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.32%	96.77%
CHEMBL4208	P20618	Proteasome component C5	83.27%	90.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.11%	96.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.26%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.01%	90.71%
CHEMBL5028	O14672	ADAM10	81.19%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.58%	95.89%

Plants that contains it

• Brickellia longifolia
• Bupleurum rigidum
• Carpesium longifolium
• Cochlearia officinalis
• Coelogyne nitida
• Crocus corsicus
• Dichotomanthes tristaniicarpa
• Dracontium spruceanum
• Euphorbia micractina
• Frullania brasiliensis
• Heptapleurum venulosum
• Homalium laurifolium
• Lychnis coronata
• Matsumurella chinensis
• Palisota barteri
• Piper retrofractum
• Retrophyllum minus
• Verbesina virginica

Cross-Links

• PubChem: 102480094
• NPASS: NPC295895
• LOTUS: LTS0201471
• wikiData: Q105111785