Dasyscyphin D

Details

• Internal ID: 7d92aa7a-8ff8-40fd-beea-9ea35ff85470
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: (3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol
• SMILES (Canonical): CC1=C(C2=C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C=C1)O
• SMILES (Isomeric): CC1=C(C2=C(C[C@H]3[C@@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=C1)O
• InChI: InChI=1S/C22H32O2/c1-13-6-7-14-12-16-21(4)11-9-17(23)20(2,3)15(21)8-10-22(16,5)18(14)19(13)24/h6-7,15-17,23-24H,8-12H2,1-5H3/t15-,16+,17-,21-,22-/m0/s1
• InChI Key: BOKAOWALBQCATC-AWTYYCOISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₂
• Molecular Weight: 328.50 g/mol
• Exact Mass: 328.240230259 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.73
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL505417
• (3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-3,7-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8619	86.19%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7633	76.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9161	91.61%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6202	62.02%
P-glycoprotein inhibitior	-	0.8300	83.00%
P-glycoprotein substrate	-	0.7728	77.28%
CYP3A4 substrate	+	0.6716	67.16%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	+	0.4216	42.16%
CYP3A4 inhibition	-	0.8864	88.64%
CYP2C9 inhibition	-	0.9193	91.93%
CYP2C19 inhibition	-	0.8847	88.47%
CYP2D6 inhibition	-	0.9539	95.39%
CYP1A2 inhibition	+	0.8956	89.56%
CYP2C8 inhibition	-	0.6964	69.64%
CYP inhibitory promiscuity	-	0.7470	74.70%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.4807	48.07%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9551	95.51%
Skin irritation	-	0.5397	53.97%
Skin corrosion	-	0.9413	94.13%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7573	75.73%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6808	68.08%
skin sensitisation	-	0.7591	75.91%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.9282	92.82%
Acute Oral Toxicity (c)	III	0.7960	79.60%
Estrogen receptor binding	+	0.7289	72.89%
Androgen receptor binding	+	0.5417	54.17%
Thyroid receptor binding	+	0.7974	79.74%
Glucocorticoid receptor binding	+	0.7911	79.11%
Aromatase binding	+	0.7166	71.66%
PPAR gamma	+	0.6659	66.59%
Honey bee toxicity	-	0.9319	93.19%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9914	99.14%

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	93.97%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.72%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.77%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.34%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.33%	95.56%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	87.52%	91.79%
CHEMBL2581	P07339	Cathepsin D	86.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.26%	96.09%
CHEMBL233	P35372	Mu opioid receptor	85.85%	97.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.12%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.78%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.72%	92.94%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.29%	93.99%

Plants that contains it

• Inula japonica

Cross-Links

• PubChem: 25058111
• LOTUS: LTS0183104
• wikiData: Q105223353