Asbestinin 17

Details

• Internal ID: 3dc8847a-15cc-4cae-a9d7-8753ccdd5fa2
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: [(1S,2S,3R,4R,5R,7S,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate
• InChI: InChI=1S/C24H36O7/c1-11-8-18-21-20-16(7-12(2)22(21)30-15(5)26)13(3)10-28-24(6,23(20)31-18)19(9-17(11)27)29-14(4)25/h12-13,16-23,27H,1,7-10H2,2-6H3/t12-,13+,16+,17-,18+,19-,20+,21+,22-,23+,24+/m1/s1
• InChI Key: LTOPWTJCEOWJJY-WPPOMFQISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₇
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.24610348 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• Asbestinin 17
• CHEMBL1966896
• NSC-681150
• NCI60_028973

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	-	0.6536	65.36%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7297	72.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8587	85.87%
OATP1B3 inhibitior	+	0.9374	93.74%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8364	83.64%
BSEP inhibitior	-	0.6156	61.56%
P-glycoprotein inhibitior	-	0.4949	49.49%
P-glycoprotein substrate	-	0.5930	59.30%
CYP3A4 substrate	+	0.6785	67.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8400	84.00%
CYP3A4 inhibition	-	0.5519	55.19%
CYP2C9 inhibition	-	0.7984	79.84%
CYP2C19 inhibition	-	0.8966	89.66%
CYP2D6 inhibition	-	0.9659	96.59%
CYP1A2 inhibition	-	0.8200	82.00%
CYP2C8 inhibition	-	0.6132	61.32%
CYP inhibitory promiscuity	-	0.9674	96.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5753	57.53%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.8356	83.56%
Skin irritation	-	0.5621	56.21%
Skin corrosion	-	0.9317	93.17%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4076	40.76%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5168	51.68%
skin sensitisation	-	0.8097	80.97%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6156	61.56%
Acute Oral Toxicity (c)	III	0.3487	34.87%
Estrogen receptor binding	+	0.8213	82.13%
Androgen receptor binding	+	0.6008	60.08%
Thyroid receptor binding	+	0.5237	52.37%
Glucocorticoid receptor binding	+	0.7263	72.63%
Aromatase binding	+	0.7383	73.83%
PPAR gamma	+	0.6228	62.28%
Honey bee toxicity	-	0.5984	59.84%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9926	99.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.81%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.67%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	90.17%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.62%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.30%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.07%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.77%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.98%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.96%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.63%	96.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.69%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.57%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.55%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.41%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 387400
• LOTUS: LTS0010073
• wikiData: Q105157071