1beta-hydroxy-2alpha-hydro-asterogynin A

Details

• Internal ID: 6bb11b34-a9e1-41e8-86b0-55015bd76cb9
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: (5bS,6S,7S,9aS)-6,9a-dihydroxy-7-methoxy-5b-methyl-2,6,7,9-tetrahydro-1H-cyclopenta[a]fluorene-3,8,10-trione
• InChI: InChI=1S/C18H18O6/c1-17-10-5-3-8-9(4-6-11(8)19)13(10)15(21)18(17,23)7-12(20)14(24-2)16(17)22/h3,5,14,16,22-23H,4,6-7H2,1-2H3/t14-,16-,17+,18-/m1/s1
• InChI Key: NTYZCXLZYLQXOV-NRSFXHEJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₆
• Molecular Weight: 330.30 g/mol
• Exact Mass: 330.11033829 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.35
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9636	96.36%
Caco-2	+	0.6424	64.24%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6787	67.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9090	90.90%
OATP1B3 inhibitior	+	0.9569	95.69%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7858	78.58%
BSEP inhibitior	+	0.5531	55.31%
P-glycoprotein inhibitior	-	0.8647	86.47%
P-glycoprotein substrate	-	0.6936	69.36%
CYP3A4 substrate	+	0.6412	64.12%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8135	81.35%
CYP3A4 inhibition	-	0.7430	74.30%
CYP2C9 inhibition	-	0.7550	75.50%
CYP2C19 inhibition	-	0.8134	81.34%
CYP2D6 inhibition	-	0.8608	86.08%
CYP1A2 inhibition	+	0.5601	56.01%
CYP2C8 inhibition	+	0.4500	45.00%
CYP inhibitory promiscuity	-	0.8532	85.32%
UGT catelyzed	+	0.7362	73.62%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6152	61.52%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9530	95.30%
Skin irritation	-	0.5497	54.97%
Skin corrosion	-	0.8623	86.23%
Ames mutagenesis	+	0.5246	52.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.7647	76.47%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8712	87.12%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6129	61.29%
Acute Oral Toxicity (c)	III	0.5230	52.30%
Estrogen receptor binding	+	0.6446	64.46%
Androgen receptor binding	+	0.6246	62.46%
Thyroid receptor binding	-	0.5813	58.13%
Glucocorticoid receptor binding	+	0.6869	68.69%
Aromatase binding	-	0.6543	65.43%
PPAR gamma	+	0.6213	62.13%
Honey bee toxicity	-	0.8315	83.15%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8120	81.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.66%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.93%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.71%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	95.53%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.18%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.55%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.73%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.65%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.63%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.35%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.11%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.59%	99.23%
CHEMBL4208	P20618	Proteasome component C5	82.59%	90.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.24%	96.67%
CHEMBL2535	P11166	Glucose transporter	82.09%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586792
• LOTUS: LTS0247075
• wikiData: Q77514597