Peniciversiol B

Details

• Internal ID: 63f6ad2a-04b8-413b-af65-a9f311f86465
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: (4aS,8S,10S,10aS,10bR)-10-hydroxy-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one
• InChI: InChI=1S/C16H22O4/c1-15-5-3-11-7-10(9-17)8-12(18)14(11)16(15,2)13(19)4-6-20-15/h3,5,7,10,12,14,17-18H,4,6,8-9H2,1-2H3/t10-,12+,14-,15+,16-/m1/s1
• InChI Key: ARJXSLHALKAJPV-ZZIHQOKHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 1.23
• H-Bond Acceptor: 4
• 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	+	0.9648	96.48%
Caco-2	+	0.6532	65.32%
Blood Brain Barrier	+	0.5428	54.28%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7371	73.71%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.8742	87.42%
OATP1B3 inhibitior	+	0.9543	95.43%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.7533	75.33%
BSEP inhibitior	-	0.6663	66.63%
P-glycoprotein inhibitior	-	0.9343	93.43%
P-glycoprotein substrate	-	0.7209	72.09%
CYP3A4 substrate	+	0.6182	61.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8388	83.88%
CYP3A4 inhibition	-	0.7539	75.39%
CYP2C9 inhibition	-	0.8887	88.87%
CYP2C19 inhibition	-	0.8356	83.56%
CYP2D6 inhibition	-	0.8804	88.04%
CYP1A2 inhibition	-	0.7167	71.67%
CYP2C8 inhibition	-	0.8678	86.78%
CYP inhibitory promiscuity	-	0.8594	85.94%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6174	61.74%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9878	98.78%
Skin irritation	-	0.6464	64.64%
Skin corrosion	-	0.9303	93.03%
Ames mutagenesis	-	0.5791	57.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.5861	58.61%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5310	53.10%
skin sensitisation	-	0.8192	81.92%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5147	51.47%
Acute Oral Toxicity (c)	III	0.6225	62.25%
Estrogen receptor binding	-	0.5188	51.88%
Androgen receptor binding	-	0.5287	52.87%
Thyroid receptor binding	-	0.5283	52.83%
Glucocorticoid receptor binding	+	0.5683	56.83%
Aromatase binding	-	0.5357	53.57%
PPAR gamma	-	0.7030	70.30%
Honey bee toxicity	-	0.9022	90.22%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.4925	49.25%

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	98.01%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.52%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.51%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.95%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	90.82%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.93%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.27%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.87%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.36%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.31%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	82.46%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.10%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.83%	95.93%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.18%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683117
• LOTUS: LTS0225111
• wikiData: Q104917387