5,10-Dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione

Details

• Internal ID: 2906ce4b-dc66-48ad-aedc-327d72db8089
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione
• SMILES (Canonical): CC(C)C1C2=C(C(=O)O1)C3(C4C(C2O)OC(=O)C4(C(C5C3O5)O)C)C
• SMILES (Isomeric): CC(C)C1C2=C(C(=O)O1)C3(C4C(C2O)OC(=O)C4(C(C5C3O5)O)C)C
• InChI: InChI=1S/C18H22O7/c1-5(2)9-6-7(15(21)24-9)17(3)12-10(8(6)19)25-16(22)18(12,4)13(20)11-14(17)23-11/h5,8-14,19-20H,1-4H3
• InChI Key: KCVQSKNIJWXQDJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₇
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.13655304 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.07
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9839	98.39%
Caco-2	-	0.7104	71.04%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7533	75.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9043	90.43%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8822	88.22%
P-glycoprotein inhibitior	-	0.6597	65.97%
P-glycoprotein substrate	-	0.6557	65.57%
CYP3A4 substrate	+	0.5717	57.17%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8815	88.15%
CYP3A4 inhibition	-	0.8973	89.73%
CYP2C9 inhibition	-	0.8367	83.67%
CYP2C19 inhibition	-	0.8804	88.04%
CYP2D6 inhibition	-	0.9297	92.97%
CYP1A2 inhibition	-	0.8737	87.37%
CYP2C8 inhibition	-	0.9418	94.18%
CYP inhibitory promiscuity	-	0.7069	70.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Danger	0.5951	59.51%
Eye corrosion	-	0.9787	97.87%
Eye irritation	-	0.8388	83.88%
Skin irritation	-	0.5910	59.10%
Skin corrosion	-	0.9068	90.68%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7791	77.91%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.7213	72.13%
skin sensitisation	-	0.6904	69.04%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6559	65.59%
Acute Oral Toxicity (c)	III	0.3738	37.38%
Estrogen receptor binding	+	0.6804	68.04%
Androgen receptor binding	+	0.5680	56.80%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5543	55.43%
Aromatase binding	-	0.5923	59.23%
PPAR gamma	+	0.6050	60.50%
Honey bee toxicity	-	0.7943	79.43%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9737	97.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.24%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.43%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.83%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.62%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.49%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.07%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.80%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.82%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.81%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.03%	97.14%

Plants that contains it

• Nageia nagi

Cross-Links

• PubChem: 163024681
• LOTUS: LTS0247809
• wikiData: Q105138978