Truncatone D

Details

• Internal ID: 7fd21daa-6915-45b4-a3a6-d6b4c4d2e533
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: (1R,19S)-7,9,15,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-2,4,6,8,10,12(20),13,15-octaen-17-one
• SMILES (Canonical): C1C(C2C3=C4C=CC=C(C4=C(C=C3C5=C2C(=C(C=C5)O)C1=O)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@@H]2C3=C4C=CC=C(C4=C(C=C3C5=C2C(=C(C=C5)O)C1=O)O)O)O
• InChI: InChI=1S/C20H14O5/c21-11-3-1-2-9-16-10(6-13(23)17(9)11)8-4-5-12(22)19-14(24)7-15(25)20(16)18(8)19/h1-6,15,20-23,25H,7H2/t15-,20+/m0/s1
• InChI Key: RQQUSRIIGQMZHQ-MGPUTAFESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₄O₅
• Molecular Weight: 334.30 g/mol
• Exact Mass: 334.08412354 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	-	0.7024	70.24%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6546	65.46%
OATP2B1 inhibitior	-	0.5594	55.94%
OATP1B1 inhibitior	+	0.9119	91.19%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5907	59.07%
P-glycoprotein inhibitior	-	0.9153	91.53%
P-glycoprotein substrate	-	0.6216	62.16%
CYP3A4 substrate	+	0.5851	58.51%
CYP2C9 substrate	-	0.5894	58.94%
CYP2D6 substrate	-	0.7822	78.22%
CYP3A4 inhibition	+	0.6525	65.25%
CYP2C9 inhibition	+	0.5139	51.39%
CYP2C19 inhibition	+	0.6264	62.64%
CYP2D6 inhibition	-	0.6528	65.28%
CYP1A2 inhibition	+	0.9221	92.21%
CYP2C8 inhibition	-	0.5959	59.59%
CYP inhibitory promiscuity	-	0.5315	53.15%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5050	50.50%
Eye corrosion	-	0.9942	99.42%
Eye irritation	+	0.8408	84.08%
Skin irritation	+	0.6191	61.91%
Skin corrosion	-	0.9543	95.43%
Ames mutagenesis	+	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7198	71.98%
Micronuclear	+	0.6959	69.59%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	-	0.6601	66.01%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.4769	47.69%
Acute Oral Toxicity (c)	III	0.6324	63.24%
Estrogen receptor binding	+	0.6718	67.18%
Androgen receptor binding	+	0.8214	82.14%
Thyroid receptor binding	-	0.5690	56.90%
Glucocorticoid receptor binding	+	0.8210	82.10%
Aromatase binding	-	0.6882	68.82%
PPAR gamma	+	0.9291	92.91%
Honey bee toxicity	-	0.8571	85.71%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8991	89.91%

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	99.42%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.62%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.22%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.13%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.66%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.99%	99.15%
CHEMBL2535	P11166	Glucose transporter	87.74%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.79%	99.23%
CHEMBL217	P14416	Dopamine D2 receptor	84.03%	95.62%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.93%	96.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.90%	93.03%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.50%	96.12%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.31%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.77%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.83%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132546452
• LOTUS: LTS0148214
• wikiData: Q77562442