Cytorhizin C

Details

• Internal ID: 167cf614-dc35-4592-82d3-71a8eaf11f74
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: (1R,9R,17R,20R)-17-(methoxymethyl)-13,16,16,20-tetramethyl-2,15,18-trioxapentacyclo[8.8.1.11,9.03,8.014,19]icosa-3,5,7,10,12,14(19)-hexaene-7,9,11-triol
• SMILES (Canonical): CC1C2(C3=C(C=CC=C3OC14C5=C(C(=CC(=C52)O)C)OC(C(O4)COC)(C)C)O)O
• SMILES (Isomeric): C[C@@H]1[C@@]2(C3=C(C=CC=C3O[C@@]14C5=C(C(=CC(=C52)O)C)OC([C@H](O4)COC)(C)C)O)O
• InChI: InChI=1S/C23H26O7/c1-11-9-14(25)18-19-20(11)30-21(3,4)16(10-27-5)29-23(19)12(2)22(18,26)17-13(24)7-6-8-15(17)28-23/h6-9,12,16,24-26H,10H2,1-5H3/t12-,16-,22+,23+/m1/s1
• InChI Key: YYCBINHRVTVOMP-OHGMMELBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₇
• Molecular Weight: 414.40 g/mol
• Exact Mass: 414.16785316 g/mol
• Topological Polar Surface Area (TPSA): 97.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9050	90.50%
Caco-2	+	0.5690	56.90%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5637	56.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8932	89.32%
OATP1B3 inhibitior	+	0.8759	87.59%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7636	76.36%
P-glycoprotein inhibitior	+	0.5988	59.88%
P-glycoprotein substrate	-	0.5484	54.84%
CYP3A4 substrate	+	0.6242	62.42%
CYP2C9 substrate	-	0.6061	60.61%
CYP2D6 substrate	-	0.7211	72.11%
CYP3A4 inhibition	-	0.8477	84.77%
CYP2C9 inhibition	-	0.7870	78.70%
CYP2C19 inhibition	-	0.7036	70.36%
CYP2D6 inhibition	-	0.7880	78.80%
CYP1A2 inhibition	-	0.6993	69.93%
CYP2C8 inhibition	+	0.7505	75.05%
CYP inhibitory promiscuity	-	0.7668	76.68%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6269	62.69%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8175	81.75%
Skin irritation	-	0.8176	81.76%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4127	41.27%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8261	82.61%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6715	67.15%
Acute Oral Toxicity (c)	III	0.6299	62.99%
Estrogen receptor binding	+	0.8316	83.16%
Androgen receptor binding	+	0.7430	74.30%
Thyroid receptor binding	+	0.8077	80.77%
Glucocorticoid receptor binding	+	0.7819	78.19%
Aromatase binding	+	0.7641	76.41%
PPAR gamma	+	0.7661	76.61%
Honey bee toxicity	-	0.8587	85.87%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9190	91.90%

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	99.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.90%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.40%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.76%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.06%	96.95%
CHEMBL2581	P07339	Cathepsin D	88.12%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	86.25%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.69%	99.15%
CHEMBL4208	P20618	Proteasome component C5	81.65%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.31%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.20%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.19%	92.94%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.00%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683154
• LOTUS: LTS0151388
• wikiData: Q105368379