2,3,6,7-tetramethoxy-9a,10,11,12,12a,13-hexahydro-9H-cyclopenta[b]triphenylene

Details

• Internal ID: aaa98840-0b4b-482f-aeee-0d2b3110c292
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: 2,3,6,7-tetramethoxy-9a,10,11,12,12a,13-hexahydro-9H-cyclopenta[b]triphenylene
• InChI: InChI=1S/C25H28O4/c1-26-22-10-18-16-8-14-6-5-7-15(14)9-17(16)19-11-23(27-2)25(29-4)13-21(19)20(18)12-24(22)28-3/h10-15H,5-9H2,1-4H3
• InChI Key: OATVWESWDXIQKP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₄
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.19875937 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 5.54
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8613	86.13%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7837	78.37%
OATP2B1 inhibitior	-	0.8667	86.67%
OATP1B1 inhibitior	+	0.9331	93.31%
OATP1B3 inhibitior	+	0.9709	97.09%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9727	97.27%
P-glycoprotein inhibitior	+	0.7216	72.16%
P-glycoprotein substrate	-	0.8180	81.80%
CYP3A4 substrate	-	0.5847	58.47%
CYP2C9 substrate	-	0.6180	61.80%
CYP2D6 substrate	+	0.5992	59.92%
CYP3A4 inhibition	-	0.5850	58.50%
CYP2C9 inhibition	-	0.7061	70.61%
CYP2C19 inhibition	+	0.5977	59.77%
CYP2D6 inhibition	-	0.8989	89.89%
CYP1A2 inhibition	+	0.9035	90.35%
CYP2C8 inhibition	-	0.8498	84.98%
CYP inhibitory promiscuity	+	0.6341	63.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7820	78.20%
Carcinogenicity (trinary)	Non-required	0.5055	50.55%
Eye corrosion	-	0.9778	97.78%
Eye irritation	-	0.8034	80.34%
Skin irritation	-	0.7885	78.85%
Skin corrosion	-	0.9723	97.23%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9090	90.90%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8821	88.21%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7368	73.68%
Acute Oral Toxicity (c)	III	0.5574	55.74%
Estrogen receptor binding	+	0.9103	91.03%
Androgen receptor binding	+	0.5550	55.50%
Thyroid receptor binding	+	0.7531	75.31%
Glucocorticoid receptor binding	+	0.8263	82.63%
Aromatase binding	+	0.6628	66.28%
PPAR gamma	+	0.6284	62.84%
Honey bee toxicity	-	0.8296	82.96%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.8600	86.00%
Fish aquatic toxicity	+	0.9888	98.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL241	Q14432	Phosphodiesterase 3A	97.28%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.25%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.00%	95.89%
CHEMBL2535	P11166	Glucose transporter	88.98%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.95%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.58%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.17%	89.62%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	87.14%	94.03%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.00%	99.18%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.39%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.88%	97.09%
CHEMBL3438	Q05513	Protein kinase C zeta	82.37%	88.48%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	82.27%	92.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163087524
• LOTUS: LTS0191770
• wikiData: Q105188809