Trichobisvertinol A

Details

• Internal ID: 159f0695-880a-41e0-a0c0-ecb222dd5885
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4S,4aR,5aS,9aR,9bR)-2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione
• InChI: InChI=1S/C28H36O8/c1-7-9-11-13-18(29)17-15-25(4,34)28(35)26(5,24(17)33)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)27(22,6)36-28/h7-10,12,14,17,22,30-31,34-35H,11,13,15H2,1-6H3/t17?,22-,25+,26-,27+,28+/m1/s1
• InChI Key: GSJHXSBNOUHSSS-YKUKNFLJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₈
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24101810 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9629	96.29%
Caco-2	-	0.7486	74.86%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6922	69.22%
OATP2B1 inhibitior	-	0.7021	70.21%
OATP1B1 inhibitior	+	0.8400	84.00%
OATP1B3 inhibitior	+	0.9190	91.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6303	63.03%
BSEP inhibitior	+	0.9374	93.74%
P-glycoprotein inhibitior	+	0.6396	63.96%
P-glycoprotein substrate	-	0.5559	55.59%
CYP3A4 substrate	+	0.6832	68.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8811	88.11%
CYP3A4 inhibition	-	0.6478	64.78%
CYP2C9 inhibition	-	0.8792	87.92%
CYP2C19 inhibition	-	0.8742	87.42%
CYP2D6 inhibition	-	0.9584	95.84%
CYP1A2 inhibition	-	0.8664	86.64%
CYP2C8 inhibition	+	0.5205	52.05%
CYP inhibitory promiscuity	-	0.9553	95.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5595	55.95%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9247	92.47%
Skin irritation	+	0.6452	64.52%
Skin corrosion	-	0.9086	90.86%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7110	71.10%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5420	54.20%
skin sensitisation	-	0.8423	84.23%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.4715	47.15%
Acute Oral Toxicity (c)	I	0.4758	47.58%
Estrogen receptor binding	+	0.7342	73.42%
Androgen receptor binding	+	0.7520	75.20%
Thyroid receptor binding	+	0.5748	57.48%
Glucocorticoid receptor binding	+	0.7504	75.04%
Aromatase binding	+	0.6846	68.46%
PPAR gamma	+	0.6510	65.10%
Honey bee toxicity	-	0.8295	82.95%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9891	98.91%

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	98.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.88%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.96%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.53%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.98%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.04%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.96%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.46%	91.71%
CHEMBL2581	P07339	Cathepsin D	83.68%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.52%	86.33%
CHEMBL1871	P10275	Androgen Receptor	82.94%	96.43%
CHEMBL4040	P28482	MAP kinase ERK2	82.06%	83.82%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.26%	85.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.10%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720840
• LOTUS: LTS0142139
• wikiData: Q105017208