Tetrahydrobisvertinolone

Details

• Internal ID: eaa1fcca-77ee-4d40-b48e-f17711caff94
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4S,4aR,5aS,9aR,9bR)-2,9-bis[(E)-hex-4-enoyl]-1,4,4a,6,8-pentahydroxy-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3-one
• InChI: InChI=1S/C28H36O9/c1-7-9-11-13-16(29)18-20(31)15(3)22(32)26(5)21(18)25(4)23(33)19(17(30)14-12-10-8-2)24(34)27(6,35)28(25,36)37-26/h7-10,21,31-33,35-36H,11-14H2,1-6H3/b9-7+,10-8+/t21-,25-,26+,27+,28-/m1/s1
• InChI Key: FEQQKMZNFKCWST-QCNVSJCTSA-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: 1.90
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8731	87.31%
Caco-2	-	0.7851	78.51%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6814	68.14%
OATP2B1 inhibitior	-	0.7056	70.56%
OATP1B1 inhibitior	+	0.7474	74.74%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7021	70.21%
BSEP inhibitior	+	0.8331	83.31%
P-glycoprotein inhibitior	+	0.6095	60.95%
P-glycoprotein substrate	-	0.6078	60.78%
CYP3A4 substrate	+	0.6402	64.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8845	88.45%
CYP3A4 inhibition	-	0.8012	80.12%
CYP2C9 inhibition	-	0.8615	86.15%
CYP2C19 inhibition	-	0.8861	88.61%
CYP2D6 inhibition	-	0.9330	93.30%
CYP1A2 inhibition	-	0.7404	74.04%
CYP2C8 inhibition	-	0.6413	64.13%
CYP inhibitory promiscuity	-	0.8092	80.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4355	43.55%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.8608	86.08%
Skin irritation	+	0.5753	57.53%
Skin corrosion	-	0.8165	81.65%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4123	41.23%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7960	79.60%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6038	60.38%
Acute Oral Toxicity (c)	III	0.5057	50.57%
Estrogen receptor binding	+	0.7511	75.11%
Androgen receptor binding	+	0.6866	68.66%
Thyroid receptor binding	+	0.5390	53.90%
Glucocorticoid receptor binding	+	0.6851	68.51%
Aromatase binding	+	0.6381	63.81%
PPAR gamma	+	0.6848	68.48%
Honey bee toxicity	-	0.8377	83.77%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9325	93.25%

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	94.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.05%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.61%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.07%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.06%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.20%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.03%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.30%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11272310
• LOTUS: LTS0257403
• wikiData: Q104994138