Pulchellin B

Details

• Internal ID: 50404d74-d96e-41ef-b037-70efa4170250
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (6-hydroxy-8a-methyl-1,5-dimethylidene-2-oxo-3a,4,5a,6,7,8,9,9a-octahydroazuleno[6,5-b]furan-7-yl) acetate
• SMILES (Canonical): CC(=O)OC1CC2(CC3C(CC(=C)C2C1O)OC(=O)C3=C)C
• SMILES (Isomeric): CC(=O)OC1CC2(CC3C(CC(=C)C2C1O)OC(=O)C3=C)C
• InChI: InChI=1S/C17H22O5/c1-8-5-12-11(9(2)16(20)22-12)6-17(4)7-13(21-10(3)18)15(19)14(8)17/h11-15,19H,1-2,5-7H2,3-4H3
• InChI Key: GKIVNOIHPVZYOA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.75
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• NSC94032
• NSC-94032

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9672	96.72%
Caco-2	-	0.5617	56.17%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7348	73.48%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8954	89.54%
OATP1B3 inhibitior	+	0.8966	89.66%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9070	90.70%
P-glycoprotein inhibitior	-	0.8473	84.73%
P-glycoprotein substrate	-	0.7928	79.28%
CYP3A4 substrate	+	0.6304	63.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8873	88.73%
CYP3A4 inhibition	-	0.6054	60.54%
CYP2C9 inhibition	-	0.8040	80.40%
CYP2C19 inhibition	-	0.7695	76.95%
CYP2D6 inhibition	-	0.9449	94.49%
CYP1A2 inhibition	-	0.6164	61.64%
CYP2C8 inhibition	-	0.7395	73.95%
CYP inhibitory promiscuity	-	0.9163	91.63%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.5436	54.36%
Eye corrosion	-	0.9763	97.63%
Eye irritation	-	0.8213	82.13%
Skin irritation	-	0.6188	61.88%
Skin corrosion	-	0.9177	91.77%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7477	74.77%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7038	70.38%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7944	79.44%
Acute Oral Toxicity (c)	II	0.3826	38.26%
Estrogen receptor binding	+	0.6379	63.79%
Androgen receptor binding	+	0.5553	55.53%
Thyroid receptor binding	-	0.6370	63.70%
Glucocorticoid receptor binding	+	0.7678	76.78%
Aromatase binding	-	0.6057	60.57%
PPAR gamma	-	0.5899	58.99%
Honey bee toxicity	-	0.6952	69.52%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5250	52.50%
Fish aquatic toxicity	+	0.9908	99.08%

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	96.83%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.05%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.99%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.90%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.62%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.11%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.41%	97.25%
CHEMBL2581	P07339	Cathepsin D	82.77%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.93%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.68%	93.03%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.39%	96.00%

Plants that contains it

• Gaillardia aristata
• Gaillardia pulchella

Cross-Links

• PubChem: 261574
• LOTUS: LTS0243919
• wikiData: Q105010046