[(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate

Details

• Internal ID: ce554fc0-52cd-44aa-ab8b-03825dfd0057
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate
• InChI: InChI=1S/C28H28O7/c1-16-13-28(11-10-20(29)22(14-28)31-3)23-19(12-21-25(26(23)32-4)34-15-33-21)24(17(16)2)35-27(30)18-8-6-5-7-9-18/h5-12,14,16-17,24H,13,15H2,1-4H3/t16-,17+,24+,28-/m1/s1
• InChI Key: WPXTWXJHZNOHEL-ZTTIHPMTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₈O₇
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.18350323 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 4.90
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.5218	52.18%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6003	60.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9101	91.01%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9929	99.29%
P-glycoprotein inhibitior	+	0.9542	95.42%
P-glycoprotein substrate	-	0.5977	59.77%
CYP3A4 substrate	+	0.6857	68.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8667	86.67%
CYP3A4 inhibition	+	0.8984	89.84%
CYP2C9 inhibition	-	0.5507	55.07%
CYP2C19 inhibition	+	0.5581	55.81%
CYP2D6 inhibition	-	0.7540	75.40%
CYP1A2 inhibition	-	0.7310	73.10%
CYP2C8 inhibition	+	0.7589	75.89%
CYP inhibitory promiscuity	+	0.7086	70.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4347	43.47%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9044	90.44%
Skin irritation	-	0.7598	75.98%
Skin corrosion	-	0.9413	94.13%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7639	76.39%
Micronuclear	+	0.5674	56.74%
Hepatotoxicity	-	0.5553	55.53%
skin sensitisation	-	0.6566	65.66%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7910	79.10%
Acute Oral Toxicity (c)	III	0.4388	43.88%
Estrogen receptor binding	+	0.8350	83.50%
Androgen receptor binding	+	0.7156	71.56%
Thyroid receptor binding	+	0.6627	66.27%
Glucocorticoid receptor binding	+	0.8912	89.12%
Aromatase binding	-	0.4873	48.73%
PPAR gamma	+	0.6963	69.63%
Honey bee toxicity	-	0.7873	78.73%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.78%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.56%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.30%	96.77%
CHEMBL2535	P11166	Glucose transporter	94.11%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.22%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.32%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.27%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.34%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	90.10%	91.49%
CHEMBL2581	P07339	Cathepsin D	88.46%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.88%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.57%	97.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.35%	83.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.64%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.59%	92.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.30%	94.80%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.30%	95.50%
CHEMBL4208	P20618	Proteasome component C5	82.89%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.83%	93.99%
CHEMBL5028	O14672	ADAM10	81.08%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.41%	99.17%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.34%	87.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.04%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.03%	100.00%

Plants that contains it

• Eupomatia laurina

Cross-Links

• PubChem: 162967604
• LOTUS: LTS0038097
• wikiData: Q105310256