Aspewentin D

Details

• Internal ID: 32b6ba46-6b46-4450-94b7-227136b611bd
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: (4aR,4bR,7R)-7-ethenyl-4a,4b-dihydroxy-1,1,7-trimethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one
• InChI: InChI=1S/C19H26O3/c1-5-17(4)9-10-18(21)13(12-17)14(20)11-15-16(2,3)7-6-8-19(15,18)22/h5,11-12,21-22H,1,6-10H2,2-4H3/t17-,18+,19+/m0/s1
• InChI Key: KBKYGXGZKGWZIJ-IPMKNSEASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₃
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL3935461

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.8105	81.05%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8025	80.25%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.8848	88.48%
OATP1B3 inhibitior	+	0.9122	91.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.6894	68.94%
P-glycoprotein inhibitior	-	0.8891	88.91%
P-glycoprotein substrate	-	0.8824	88.24%
CYP3A4 substrate	+	0.5490	54.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8652	86.52%
CYP3A4 inhibition	-	0.8096	80.96%
CYP2C9 inhibition	-	0.8020	80.20%
CYP2C19 inhibition	-	0.6587	65.87%
CYP2D6 inhibition	-	0.9431	94.31%
CYP1A2 inhibition	-	0.8400	84.00%
CYP2C8 inhibition	-	0.8146	81.46%
CYP inhibitory promiscuity	-	0.9377	93.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5738	57.38%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.7892	78.92%
Skin irritation	+	0.5518	55.18%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5203	52.03%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.7025	70.25%
skin sensitisation	-	0.6230	62.30%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6337	63.37%
Acute Oral Toxicity (c)	I	0.4028	40.28%
Estrogen receptor binding	+	0.6529	65.29%
Androgen receptor binding	+	0.7417	74.17%
Thyroid receptor binding	+	0.6769	67.69%
Glucocorticoid receptor binding	+	0.6263	62.63%
Aromatase binding	+	0.5602	56.02%
PPAR gamma	+	0.6577	65.77%
Honey bee toxicity	-	0.8558	85.58%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9948	99.48%

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	96.20%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.41%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.78%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.03%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.60%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	84.95%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.10%	93.99%
CHEMBL4208	P20618	Proteasome component C5	84.03%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.64%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.46%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.67%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.90%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132566447
• LOTUS: LTS0152590
• wikiData: Q105138318