[(1S,14R,24S)-3,9,19-trihydroxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2,4(26),8,10,12,16(25),17,19-octaen-24-yl] acetate

Details

• Internal ID: e8b7745c-e1e4-493f-b04c-b4a98719e612
• Taxonomy: Benzenoids > Dibenzocycloheptenes
• IUPAC Name: [(1S,14R,24S)-3,9,19-trihydroxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2,4(26),8,10,12,16(25),17,19-octaen-24-yl] acetate
• InChI: InChI=1S/C28H20O10/c1-8-4-12(30)17-16-11(6-36-26(17)34)23(32)22-19(14(8)16)20-24(33)15-9(2)5-13(31)18-21(15)28(22,7-37-27(18)35)25(20)38-10(3)29/h4-5,20,25,30-32H,6-7H2,1-3H3/t20-,25-,28-/m0/s1
• InChI Key: OHEUOVAGVOGHJZ-ATZAZFCXSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₀O₁₀
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.10564683 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 10
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8972	89.72%
Caco-2	-	0.6679	66.79%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7323	73.23%
OATP2B1 inhibitior	-	0.7149	71.49%
OATP1B1 inhibitior	+	0.9085	90.85%
OATP1B3 inhibitior	+	0.9180	91.80%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6954	69.54%
P-glycoprotein inhibitior	+	0.5955	59.55%
P-glycoprotein substrate	-	0.6452	64.52%
CYP3A4 substrate	+	0.6486	64.86%
CYP2C9 substrate	-	0.5903	59.03%
CYP2D6 substrate	-	0.8805	88.05%
CYP3A4 inhibition	-	0.9139	91.39%
CYP2C9 inhibition	-	0.5900	59.00%
CYP2C19 inhibition	-	0.5396	53.96%
CYP2D6 inhibition	-	0.9185	91.85%
CYP1A2 inhibition	-	0.7505	75.05%
CYP2C8 inhibition	+	0.6633	66.33%
CYP inhibitory promiscuity	-	0.7873	78.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.5917	59.17%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.6926	69.26%
Skin irritation	-	0.8215	82.15%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6646	66.46%
Micronuclear	+	0.6674	66.74%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8811	88.11%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.4815	48.15%
Acute Oral Toxicity (c)	III	0.3579	35.79%
Estrogen receptor binding	+	0.8423	84.23%
Androgen receptor binding	+	0.7085	70.85%
Thyroid receptor binding	-	0.6194	61.94%
Glucocorticoid receptor binding	+	0.8193	81.93%
Aromatase binding	+	0.6929	69.29%
PPAR gamma	+	0.6541	65.41%
Honey bee toxicity	-	0.7847	78.47%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9603	96.03%

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	99.64%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.03%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.40%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.72%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.93%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.35%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.73%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.88%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	90.19%	91.19%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.45%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.02%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.30%	99.23%
CHEMBL2535	P11166	Glucose transporter	86.81%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.09%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.89%	96.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.58%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.96%	85.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.69%	98.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.49%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	81.93%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.24%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.05%	92.62%

Plants that contains it

• Aegiceras corniculatum

Cross-Links

• PubChem: 137658960
• LOTUS: LTS0275393
• wikiData: Q105192042