Subglutinol B

Details

• Internal ID: fe0b3e4c-52cf-4586-be8b-e5f1ba87621b
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 3-[[(2R,3aS,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
• InChI: InChI=1S/C27H38O4/c1-15(2)12-19-14-27(7)22-9-8-16(3)21(26(22,6)11-10-23(27)31-19)13-20-24(28)17(4)18(5)30-25(20)29/h12,19,21-23,28H,3,8-11,13-14H2,1-2,4-7H3/t19-,21+,22+,23-,26+,27-/m0/s1
• InChI Key: SXNPXUJAUIINIU-ZZJUZBICSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₄
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.27700969 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 6.02
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL480488

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.5632	56.32%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8191	81.91%
OATP2B1 inhibitior	-	0.8637	86.37%
OATP1B1 inhibitior	+	0.8094	80.94%
OATP1B3 inhibitior	-	0.5800	58.00%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9277	92.77%
P-glycoprotein inhibitior	+	0.6807	68.07%
P-glycoprotein substrate	-	0.7098	70.98%
CYP3A4 substrate	+	0.7238	72.38%
CYP2C9 substrate	+	0.6881	68.81%
CYP2D6 substrate	-	0.8665	86.65%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.5988	59.88%
CYP2C19 inhibition	-	0.5818	58.18%
CYP2D6 inhibition	-	0.9026	90.26%
CYP1A2 inhibition	+	0.5697	56.97%
CYP2C8 inhibition	+	0.5106	51.06%
CYP inhibitory promiscuity	-	0.7733	77.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6268	62.68%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9191	91.91%
Skin irritation	-	0.6337	63.37%
Skin corrosion	-	0.9268	92.68%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3713	37.13%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6324	63.24%
skin sensitisation	-	0.7449	74.49%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6036	60.36%
Acute Oral Toxicity (c)	I	0.3615	36.15%
Estrogen receptor binding	+	0.8069	80.69%
Androgen receptor binding	+	0.6930	69.30%
Thyroid receptor binding	+	0.6735	67.35%
Glucocorticoid receptor binding	+	0.8246	82.46%
Aromatase binding	+	0.8057	80.57%
PPAR gamma	+	0.6951	69.51%
Honey bee toxicity	-	0.7834	78.34%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.23%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.03%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.10%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.14%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.09%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.65%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.48%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	88.65%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.47%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.88%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.68%	94.00%
CHEMBL1977	P11473	Vitamin D receptor	83.41%	99.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.27%	95.89%
CHEMBL1871	P10275	Androgen Receptor	80.05%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54691259
• LOTUS: LTS0080082
• wikiData: Q105263227