(14-Hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl) 2-methylbut-2-enoate

Details

• Internal ID: bb9ad2f4-60b6-47ef-939b-15b701b8ec7b
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl) 2-methylbut-2-enoate
• SMILES (Canonical): CCC(=O)OC1C(C(C(C2=CC(=O)C(=C(C23COC4=C3C1=CC5=C4OCO5)OC)OC)OC(=O)C(=CC)C)(C)O)C
• SMILES (Isomeric): CCC(=O)OC1C(C(C(C2=CC(=O)C(=C(C23COC4=C3C1=CC5=C4OCO5)OC)OC)OC(=O)C(=CC)C)(C)O)C
• InChI: InChI=1S/C30H34O11/c1-8-14(3)28(33)41-26-17-11-18(31)23(35-6)27(36-7)30(17)12-37-25-21(30)16(10-19-24(25)39-13-38-19)22(40-20(32)9-2)15(4)29(26,5)34/h8,10-11,15,22,26,34H,9,12-13H2,1-7H3
• InChI Key: KEOVUHLWGGQWOT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₁₁
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.21011190 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 11
• 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	+	0.9904	99.04%
Caco-2	-	0.6324	63.24%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7908	79.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8524	85.24%
OATP1B3 inhibitior	+	0.9187	91.87%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9860	98.60%
P-glycoprotein inhibitior	+	0.9018	90.18%
P-glycoprotein substrate	+	0.7261	72.61%
CYP3A4 substrate	+	0.6940	69.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8834	88.34%
CYP3A4 inhibition	+	0.7047	70.47%
CYP2C9 inhibition	+	0.6217	62.17%
CYP2C19 inhibition	+	0.6006	60.06%
CYP2D6 inhibition	-	0.8898	88.98%
CYP1A2 inhibition	-	0.7431	74.31%
CYP2C8 inhibition	+	0.6592	65.92%
CYP inhibitory promiscuity	+	0.7138	71.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9643	96.43%
Carcinogenicity (trinary)	Danger	0.4661	46.61%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9039	90.39%
Skin irritation	-	0.7471	74.71%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5714	57.14%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5072	50.72%
skin sensitisation	-	0.6333	63.33%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5385	53.85%
Acute Oral Toxicity (c)	III	0.4993	49.93%
Estrogen receptor binding	+	0.8014	80.14%
Androgen receptor binding	+	0.6877	68.77%
Thyroid receptor binding	+	0.5734	57.34%
Glucocorticoid receptor binding	+	0.8565	85.65%
Aromatase binding	+	0.6818	68.18%
PPAR gamma	+	0.7865	78.65%
Honey bee toxicity	-	0.6915	69.15%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9689	96.89%

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	99.39%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	99.27%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.17%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.10%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.02%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.40%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.46%	92.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.21%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.12%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.03%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.78%	94.80%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.10%	85.30%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.97%	99.23%
CHEMBL325	Q13547	Histone deacetylase 1	85.90%	95.92%
CHEMBL340	P08684	Cytochrome P450 3A4	85.18%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.16%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.81%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.63%	97.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.62%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.08%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.74%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.56%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.53%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.00%	92.94%

Plants that contains it

• Kadsura heteroclita

Cross-Links

• PubChem: 162898456
• LOTUS: LTS0087703
• wikiData: Q105140122