Bisorbibetanone

Details

• Internal ID: 29a83c15-3f51-4b7d-aea8-9b599f819fd8
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1R,2R,3Z,5R,7S,9R,10R,12E)-9,10-dihydroxy-3,12-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,5,7-trimethyl-8-oxatetracyclo[7.4.0.02,7.05,10]tridecane-4,6,11,13-tetrone
• InChI: InChI=1S/C27H28O9/c1-6-8-10-12-14(28)16-18-23(3)20(31)17(15(29)13-11-9-7-2)21(32)26(34)24(4,19(16)30)22(33)25(18,5)36-27(23,26)35/h6-13,18,28-29,34-35H,1-5H3/b8-6+,9-7+,12-10+,13-11+,16-14-,17-15+/t18-,23-,24-,25+,26+,27-/m1/s1
• InChI Key: CSTGOVWGIPVURM-MAUJHVEQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₈O₉
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.17333247 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9445	94.45%
Caco-2	-	0.6935	69.35%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6692	66.92%
OATP2B1 inhibitior	+	0.5749	57.49%
OATP1B1 inhibitior	+	0.8581	85.81%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5761	57.61%
P-glycoprotein inhibitior	+	0.6310	63.10%
P-glycoprotein substrate	-	0.7928	79.28%
CYP3A4 substrate	+	0.5700	57.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8877	88.77%
CYP3A4 inhibition	-	0.7894	78.94%
CYP2C9 inhibition	-	0.9007	90.07%
CYP2C19 inhibition	-	0.8490	84.90%
CYP2D6 inhibition	-	0.9519	95.19%
CYP1A2 inhibition	-	0.8638	86.38%
CYP2C8 inhibition	-	0.7539	75.39%
CYP inhibitory promiscuity	-	0.8431	84.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4628	46.28%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.8574	85.74%
Skin irritation	-	0.5236	52.36%
Skin corrosion	-	0.8958	89.58%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5984	59.84%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5237	52.37%
skin sensitisation	-	0.7599	75.99%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6302	63.02%
Acute Oral Toxicity (c)	III	0.3693	36.93%
Estrogen receptor binding	+	0.7169	71.69%
Androgen receptor binding	+	0.7710	77.10%
Thyroid receptor binding	+	0.6068	60.68%
Glucocorticoid receptor binding	+	0.6617	66.17%
Aromatase binding	+	0.6296	62.96%
PPAR gamma	+	0.6709	67.09%
Honey bee toxicity	-	0.8407	84.07%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9424	94.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.81%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.55%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.39%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.00%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.81%	85.30%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.33%	85.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.30%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.19%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.00%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.00%	89.00%
CHEMBL2581	P07339	Cathepsin D	81.85%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.82%	94.45%

Plants that contains it

• Thapsia garganica
• Thapsia villosa

Cross-Links

• PubChem: 139585265
• LOTUS: LTS0040616
• wikiData: Q105022337