B-norviridin enol

Details

• Internal ID: b9279d8e-89b2-4222-ac8c-8f6dd051e56b
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: (5bS,6S,7S,9aR)-6,9a-dihydroxy-9-(hydroxymethylidene)-7-methoxy-5b-methyl-1,2,6,7-tetrahydrocyclopenta[a]fluorene-3,8,10-trione
• InChI: InChI=1S/C19H18O7/c1-18-10-5-3-8-9(4-6-12(8)21)13(10)16(23)19(18,25)11(7-20)14(22)15(26-2)17(18)24/h3,5,7,15,17,20,24-25H,4,6H2,1-2H3/t15-,17-,18+,19-/m1/s1
• InChI Key: PYZXICLXXLMOLK-OQIJWPOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₇
• Molecular Weight: 358.30 g/mol
• Exact Mass: 358.10525291 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.40
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	-	0.5789	57.89%
Blood Brain Barrier	+	0.5871	58.71%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7965	79.65%
OATP2B1 inhibitior	-	0.7174	71.74%
OATP1B1 inhibitior	+	0.8780	87.80%
OATP1B3 inhibitior	+	0.9623	96.23%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8157	81.57%
BSEP inhibitior	+	0.5893	58.93%
P-glycoprotein inhibitior	-	0.8952	89.52%
P-glycoprotein substrate	-	0.6586	65.86%
CYP3A4 substrate	+	0.6651	66.51%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8512	85.12%
CYP3A4 inhibition	-	0.7097	70.97%
CYP2C9 inhibition	+	0.5901	59.01%
CYP2C19 inhibition	-	0.6140	61.40%
CYP2D6 inhibition	-	0.7810	78.10%
CYP1A2 inhibition	+	0.6422	64.22%
CYP2C8 inhibition	+	0.4838	48.38%
CYP inhibitory promiscuity	+	0.5309	53.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9254	92.54%
Carcinogenicity (trinary)	Non-required	0.5850	58.50%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9480	94.80%
Skin irritation	-	0.6569	65.69%
Skin corrosion	-	0.9266	92.66%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7145	71.45%
Micronuclear	-	0.5141	51.41%
Hepatotoxicity	+	0.5324	53.24%
skin sensitisation	-	0.7042	70.42%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5441	54.41%
Acute Oral Toxicity (c)	III	0.4367	43.67%
Estrogen receptor binding	-	0.4927	49.27%
Androgen receptor binding	+	0.6465	64.65%
Thyroid receptor binding	-	0.6370	63.70%
Glucocorticoid receptor binding	+	0.6163	61.63%
Aromatase binding	-	0.5947	59.47%
PPAR gamma	+	0.5651	56.51%
Honey bee toxicity	-	0.7807	78.07%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9121	91.21%

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	99.01%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	98.78%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.39%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.64%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	90.18%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.13%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.63%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.41%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.07%	86.33%
CHEMBL4208	P20618	Proteasome component C5	83.93%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.04%	97.09%
CHEMBL2535	P11166	Glucose transporter	81.84%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.43%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585715
• LOTUS: LTS0240953
• wikiData: Q77490017