11,20-Dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-7-(4-methylpent-3-enyl)-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one

Details

• Internal ID: 940371f5-9caa-4e70-8349-495f34474907
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
• IUPAC Name: 11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-7-(4-methylpent-3-enyl)-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
• SMILES (Canonical): CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)C)C
• SMILES (Isomeric): CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)C)C
• InChI: InChI=1S/C30H32O7/c1-16(2)7-6-11-30(5)12-10-19-23(37-30)15-21(32)25-26(33)20-14-24(29(3,4)34)35-22-13-17(31)8-9-18(22)27(20)36-28(19)25/h7-10,12-13,15,24,31-32,34H,6,11,14H2,1-5H3
• InChI Key: DNQGMSASTSNOOR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₂O₇
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.21480336 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.86
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	-	0.7801	78.01%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6731	67.31%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8164	81.64%
OATP1B3 inhibitior	+	0.8882	88.82%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9773	97.73%
P-glycoprotein inhibitior	+	0.8587	85.87%
P-glycoprotein substrate	+	0.7125	71.25%
CYP3A4 substrate	+	0.7142	71.42%
CYP2C9 substrate	-	0.5959	59.59%
CYP2D6 substrate	-	0.8238	82.38%
CYP3A4 inhibition	-	0.8616	86.16%
CYP2C9 inhibition	-	0.5631	56.31%
CYP2C19 inhibition	-	0.5456	54.56%
CYP2D6 inhibition	-	0.8069	80.69%
CYP1A2 inhibition	+	0.5453	54.53%
CYP2C8 inhibition	+	0.7242	72.42%
CYP inhibitory promiscuity	-	0.6474	64.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6630	66.30%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.8199	81.99%
Skin irritation	-	0.7163	71.63%
Skin corrosion	-	0.9254	92.54%
Ames mutagenesis	-	0.5337	53.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7440	74.40%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	-	0.7089	70.89%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5860	58.60%
Acute Oral Toxicity (c)	III	0.5953	59.53%
Estrogen receptor binding	+	0.8730	87.30%
Androgen receptor binding	+	0.7438	74.38%
Thyroid receptor binding	+	0.6887	68.87%
Glucocorticoid receptor binding	+	0.8464	84.64%
Aromatase binding	+	0.7273	72.73%
PPAR gamma	+	0.7624	76.24%
Honey bee toxicity	-	0.7151	71.51%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9759	97.59%

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	99.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.10%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.56%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	95.38%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.24%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	92.68%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.38%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.31%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.55%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.88%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.62%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.95%	97.09%
CHEMBL242	Q92731	Estrogen receptor beta	87.19%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.36%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.89%	89.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.62%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.42%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.28%	93.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.22%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.11%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.95%	90.71%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.69%	85.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.45%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.59%	96.90%
CHEMBL2535	P11166	Glucose transporter	80.06%	98.75%

Plants that contains it

• Artocarpus altilis

Cross-Links

• PubChem: 101088146
• LOTUS: LTS0030967
• wikiData: Q104985696