Strobilactone B

Details

• Internal ID: 38249ea1-6e2c-4aec-9ba5-a681eb2c97c6
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (5R,5aS,8S,9aS,9bS)-5,8,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
• InChI: InChI=1S/C15H22O5/c1-13(2)5-9(16)6-14(3)11(13)10(17)4-8-7-20-12(18)15(8,14)19/h4,9-11,16-17,19H,5-7H2,1-3H3/t9-,10+,11-,14-,15-/m0/s1
• InChI Key: VCSXCHXOFPVNGS-TVMMDAIPSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.38
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• Compound NP-006112
• MEGxm0_000355
• CHEMBL1080960
• ACon0_000545
• ACon1_000032
• AKOS040739651
• NCGC00168858-01
• NCGC00168858-02
• BRD-K56210867-001-01-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.6005	60.05%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7950	79.50%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9112	91.12%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9159	91.59%
P-glycoprotein inhibitior	-	0.9507	95.07%
P-glycoprotein substrate	-	0.8125	81.25%
CYP3A4 substrate	+	0.5765	57.65%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8243	82.43%
CYP3A4 inhibition	-	0.8939	89.39%
CYP2C9 inhibition	-	0.8030	80.30%
CYP2C19 inhibition	-	0.8492	84.92%
CYP2D6 inhibition	-	0.9267	92.67%
CYP1A2 inhibition	-	0.8253	82.53%
CYP2C8 inhibition	-	0.9107	91.07%
CYP inhibitory promiscuity	-	0.8321	83.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4142	41.42%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8518	85.18%
Skin irritation	-	0.5721	57.21%
Skin corrosion	-	0.9406	94.06%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7969	79.69%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6335	63.35%
skin sensitisation	-	0.7843	78.43%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6641	66.41%
Acute Oral Toxicity (c)	III	0.4212	42.12%
Estrogen receptor binding	+	0.5846	58.46%
Androgen receptor binding	+	0.6140	61.40%
Thyroid receptor binding	+	0.6274	62.74%
Glucocorticoid receptor binding	+	0.7810	78.10%
Aromatase binding	-	0.5158	51.58%
PPAR gamma	-	0.7756	77.56%
Honey bee toxicity	-	0.8836	88.36%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9705	97.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.64%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.17%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.52%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.07%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.93%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.67%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.50%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.99%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.01%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23928031
• LOTUS: LTS0258263
• wikiData: Q105283933