Dehydrotectol

Details

• Internal ID: 13f3eabe-9a0c-4d8c-9629-05483902c85c
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (5E)-5-(2,2-dimethyl-6-oxobenzo[h]chromen-5-ylidene)-2,2-dimethylbenzo[h]chromen-6-one
• InChI: InChI=1S/C30H24O4/c1-29(2)15-13-21-23(25(31)17-9-5-7-11-19(17)27(21)33-29)24-22-14-16-30(3,4)34-28(22)20-12-8-6-10-18(20)26(24)32/h5-16H,1-4H3/b24-23+
• InChI Key: WEZUNBBCEAASKT-WCWDXBQESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₄O₄
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 6.23
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 20213-28-9
• 2H-Naphtho(1,2-b)pyran-6(5H)-one, 5-(2,6-dihydro-2,2-dimethyl-6-oxo-5H-naphtho(1,2-b)pyran-5-ylidene)-2,2-dimethyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.5069	50.69%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8501	85.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9331	93.31%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9748	97.48%
P-glycoprotein inhibitior	+	0.8802	88.02%
P-glycoprotein substrate	-	0.9405	94.05%
CYP3A4 substrate	+	0.5278	52.78%
CYP2C9 substrate	+	0.5733	57.33%
CYP2D6 substrate	-	0.8114	81.14%
CYP3A4 inhibition	+	0.7369	73.69%
CYP2C9 inhibition	+	0.8661	86.61%
CYP2C19 inhibition	+	0.7966	79.66%
CYP2D6 inhibition	-	0.8356	83.56%
CYP1A2 inhibition	-	0.6381	63.81%
CYP2C8 inhibition	-	0.8988	89.88%
CYP inhibitory promiscuity	+	0.8208	82.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.4901	49.01%
Eye corrosion	-	0.9899	98.99%
Eye irritation	+	0.7191	71.91%
Skin irritation	-	0.7395	73.95%
Skin corrosion	-	0.9582	95.82%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3814	38.14%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.7011	70.11%
skin sensitisation	-	0.7363	73.63%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7892	78.92%
Acute Oral Toxicity (c)	III	0.7122	71.22%
Estrogen receptor binding	+	0.9246	92.46%
Androgen receptor binding	+	0.6327	63.27%
Thyroid receptor binding	+	0.7480	74.80%
Glucocorticoid receptor binding	+	0.7850	78.50%
Aromatase binding	-	0.4896	48.96%
PPAR gamma	+	0.8011	80.11%
Honey bee toxicity	-	0.8611	86.11%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9929	99.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.93%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.98%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.48%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.34%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.14%	82.69%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.04%	96.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.46%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.50%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.23%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.20%	93.65%

Plants that contains it

• Tecomella undulata

Cross-Links

• PubChem: 3037329
• LOTUS: LTS0054699
• wikiData: Q105303722