Trichobisvertinol B

Details

• Internal ID: 5bfc72f5-2bb5-4ebf-a090-03e7961fd793
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (4S,4aR,5aS,9aR,9bR)-9-(1,6-dihydroxyhexa-2,4-dienylidene)-2-hex-4-enoyl-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione
• InChI: InChI=1S/C28H36O9/c1-6-7-9-12-18(30)17-15-25(3,35)28(36)26(4,24(17)34)22-20(19(31)13-10-8-11-14-29)21(32)16(2)23(33)27(22,5)37-28/h6-8,10-11,13,17,22,29,31-32,35-36H,9,12,14-15H2,1-5H3/t17?,22-,25+,26-,27+,28+/m1/s1
• InChI Key: CANLDOWAUDIZEB-YKUKNFLJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₉
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.23593272 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9547	95.47%
Caco-2	-	0.8049	80.49%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7744	77.44%
OATP2B1 inhibitior	-	0.7064	70.64%
OATP1B1 inhibitior	+	0.8404	84.04%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5162	51.62%
BSEP inhibitior	+	0.9370	93.70%
P-glycoprotein inhibitior	+	0.6010	60.10%
P-glycoprotein substrate	-	0.5277	52.77%
CYP3A4 substrate	+	0.6880	68.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8819	88.19%
CYP3A4 inhibition	-	0.7126	71.26%
CYP2C9 inhibition	-	0.8802	88.02%
CYP2C19 inhibition	-	0.9373	93.73%
CYP2D6 inhibition	-	0.9542	95.42%
CYP1A2 inhibition	-	0.9054	90.54%
CYP2C8 inhibition	+	0.5377	53.77%
CYP inhibitory promiscuity	-	0.9571	95.71%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5698	56.98%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9251	92.51%
Skin irritation	+	0.5994	59.94%
Skin corrosion	-	0.9378	93.78%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6602	66.02%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5080	50.80%
skin sensitisation	-	0.9133	91.33%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5187	51.87%
Acute Oral Toxicity (c)	III	0.5429	54.29%
Estrogen receptor binding	+	0.7528	75.28%
Androgen receptor binding	+	0.7546	75.46%
Thyroid receptor binding	+	0.5427	54.27%
Glucocorticoid receptor binding	+	0.7464	74.64%
Aromatase binding	+	0.6937	69.37%
PPAR gamma	+	0.6044	60.44%
Honey bee toxicity	-	0.8297	82.97%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9765	97.65%

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	98.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.69%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.58%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.90%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.96%	99.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.84%	91.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.39%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.35%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.28%	98.95%
CHEMBL1871	P10275	Androgen Receptor	82.08%	96.43%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.80%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.35%	89.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.01%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720841
• LOTUS: LTS0215035
• wikiData: Q104951630