(17S)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4(13),5(10),6,11,20,22-octaen-14-one

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	e494bcd5-c187-4255-92e6-e82fe757de7c
Taxonomy	Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
IUPAC Name	(17S)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4(13),5(10),6,11,20,22-octaen-14-one
SMILES (Canonical)	CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C
SMILES (Isomeric)	CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C[C@H]5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C
InChI	InChI=1S/C25H22O7/c1-24(2)6-5-10-16(31-24)9-14(27)19-20(29)11-7-12-17-18(22(11)30-21(10)19)13(26)8-15(28)23(17)32-25(12,3)4/h5-6,8-9,12,26-28H,7H2,1-4H3/t12-/m0/s1
InChI Key	OCZFLOUWXXGBPC-LBPRGKRZSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₅H₂₂O₇
Molecular Weight	434.40 g/mol
Exact Mass	434.13655304 g/mol
Topological Polar Surface Area (TPSA)	105.00 Å²
XlogP	4.00
Atomic LogP (AlogP)	4.57
H-Bond Acceptor	7
H-Bond Donor	3
Rotatable Bonds	0

Synonyms

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DTXSID501315029

BDBM50317858

121748-26-3

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	-	0.6613	66.13%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6635	66.35%
OATP2B1 inhibitior	-	0.7045	70.45%
OATP1B1 inhibitior	+	0.8777	87.77%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7266	72.66%
P-glycoprotein inhibitior	+	0.6623	66.23%
P-glycoprotein substrate	+	0.5292	52.92%
CYP3A4 substrate	+	0.6388	63.88%
CYP2C9 substrate	-	0.5802	58.02%
CYP2D6 substrate	-	0.8192	81.92%
CYP3A4 inhibition	-	0.5722	57.22%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.5619	56.19%
CYP2D6 inhibition	-	0.7085	70.85%
CYP1A2 inhibition	+	0.7454	74.54%
CYP2C8 inhibition	+	0.5097	50.97%
CYP inhibitory promiscuity	+	0.7194	71.94%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4523	45.23%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.5240	52.40%
Skin irritation	-	0.6891	68.91%
Skin corrosion	-	0.9239	92.39%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6043	60.43%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.6954	69.54%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6543	65.43%
Acute Oral Toxicity (c)	III	0.6140	61.40%
Estrogen receptor binding	+	0.9127	91.27%
Androgen receptor binding	+	0.7606	76.06%
Thyroid receptor binding	+	0.6662	66.62%
Glucocorticoid receptor binding	+	0.8363	83.63%
Aromatase binding	+	0.6157	61.57%
PPAR gamma	+	0.8037	80.37%
Honey bee toxicity	-	0.7815	78.15%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9757	97.57%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.79%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.66%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.99%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.27%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	93.03%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.65%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.66%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.32%	99.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.11%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.24%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.21%	96.09%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	85.03%	80.96%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.36%	85.30%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.23%	85.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.81%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.48%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.35%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.91%	93.40%
CHEMBL4208	P20618	Proteasome component C5	81.31%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	80.35%	94.73%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.23%	93.04%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.