Chabamide H

Details

• Internal ID: 7b25ceb0-6435-4f24-9fcd-a8c5b3fc7b4c
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: (1R,2S,5R,6S)-2,6-bis(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide
• SMILES (Canonical): CC(C)CNC(=O)C1C(C=CC(C1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)C5=CC6=C(C=C5)OCO6
• SMILES (Isomeric): CC(C)CNC(=O)[C@@H]1[C@H](C=C[C@H]([C@H]1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)C5=CC6=C(C=C5)OCO6
• InChI: InChI=1S/C31H36N2O6/c1-19(2)16-32-30(34)29-22(20-6-10-24-26(14-20)38-17-36-24)8-9-23(31(35)33-12-4-3-5-13-33)28(29)21-7-11-25-27(15-21)39-18-37-25/h6-11,14-15,19,22-23,28-29H,3-5,12-13,16-18H2,1-2H3,(H,32,34)/t22-,23-,28-,29-/m1/s1
• InChI Key: ZZNJMZOPONKQDU-JQDNXDNNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₆N₂O₆
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.25733687 g/mol
• Topological Polar Surface Area (TPSA): 86.30 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.60
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9747	97.47%
Caco-2	-	0.6950	69.50%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7129	71.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9130	91.30%
OATP1B3 inhibitior	+	0.9324	93.24%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9551	95.51%
P-glycoprotein inhibitior	+	0.9040	90.40%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.5772	57.72%
CYP2C9 substrate	+	0.6029	60.29%
CYP2D6 substrate	-	0.8372	83.72%
CYP3A4 inhibition	+	0.8557	85.57%
CYP2C9 inhibition	-	0.6181	61.81%
CYP2C19 inhibition	+	0.5392	53.92%
CYP2D6 inhibition	-	0.7120	71.20%
CYP1A2 inhibition	-	0.6357	63.57%
CYP2C8 inhibition	-	0.7736	77.36%
CYP inhibitory promiscuity	+	0.7034	70.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6224	62.24%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9727	97.27%
Skin irritation	-	0.7889	78.89%
Skin corrosion	-	0.9270	92.70%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8216	82.16%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.6054	60.54%
skin sensitisation	-	0.8722	87.22%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8117	81.17%
Acute Oral Toxicity (c)	III	0.7133	71.33%
Estrogen receptor binding	+	0.5983	59.83%
Androgen receptor binding	+	0.7584	75.84%
Thyroid receptor binding	-	0.5063	50.63%
Glucocorticoid receptor binding	+	0.7770	77.70%
Aromatase binding	-	0.5558	55.58%
PPAR gamma	-	0.5455	54.55%
Honey bee toxicity	-	0.9116	91.16%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9857	98.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.56%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.03%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.22%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.89%	90.71%
CHEMBL230	P35354	Cyclooxygenase-2	92.66%	89.63%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	91.13%	96.25%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	89.36%	90.24%
CHEMBL5028	O14672	ADAM10	88.41%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.33%	85.14%
CHEMBL4208	P20618	Proteasome component C5	87.50%	90.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.13%	93.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.45%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.41%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.52%	91.11%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.15%	89.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.97%	92.62%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.73%	98.75%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.69%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.84%	95.56%
CHEMBL220	P22303	Acetylcholinesterase	82.68%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.65%	100.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.63%	97.56%
CHEMBL3691	Q13822	Autotaxin	82.12%	96.39%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.36%	89.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.30%	95.89%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	81.28%	92.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.86%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.28%	96.47%

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: 53242461
• NPASS: NPC38566
• LOTUS: LTS0170313
• wikiData: Q105386929