6,13-dihydroxypunctaporonin B

Details

• Internal ID: 6f39d38a-731c-4f63-bca4-0d6816699fda
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,2S,4S,5Z,7E,9R,11R)-8,11-bis(hydroxymethyl)-4,11-dimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol
• SMILES (Canonical): CC1(CC(C2(C(CC2(C)CO)C(=CC=C1)CO)O)O)O
• SMILES (Isomeric): C[C@@]\1(C[C@@H]([C@@]2([C@H](C[C@]2(C)CO)/C(=C\C=C1)/CO)O)O)O
• InChI: InChI=1S/C15H24O5/c1-13(9-17)6-11-10(8-16)4-3-5-14(2,19)7-12(18)15(11,13)20/h3-5,11-12,16-20H,6-9H2,1-2H3/b5-3-,10-4-/t11-,12+,13-,14-,15-/m1/s1
• InChI Key: OMAVQHVNZBZVDT-JOSLDIJJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₅
• Molecular Weight: 284.35 g/mol
• Exact Mass: 284.16237386 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.27
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8687	86.87%
Caco-2	-	0.5414	54.14%
Blood Brain Barrier	+	0.5936	59.36%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5376	53.76%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9188	91.88%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8338	83.38%
BSEP inhibitior	-	0.7389	73.89%
P-glycoprotein inhibitior	-	0.9667	96.67%
P-glycoprotein substrate	-	0.7316	73.16%
CYP3A4 substrate	+	0.5197	51.97%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.8149	81.49%
CYP3A4 inhibition	-	0.8651	86.51%
CYP2C9 inhibition	-	0.8647	86.47%
CYP2C19 inhibition	-	0.8106	81.06%
CYP2D6 inhibition	-	0.9139	91.39%
CYP1A2 inhibition	-	0.8055	80.55%
CYP2C8 inhibition	-	0.8369	83.69%
CYP inhibitory promiscuity	-	0.9625	96.25%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6304	63.04%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9808	98.08%
Skin irritation	-	0.7463	74.63%
Skin corrosion	-	0.9520	95.20%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6223	62.23%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5432	54.32%
skin sensitisation	-	0.8022	80.22%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7035	70.35%
Acute Oral Toxicity (c)	III	0.6019	60.19%
Estrogen receptor binding	-	0.5406	54.06%
Androgen receptor binding	+	0.5240	52.40%
Thyroid receptor binding	+	0.6150	61.50%
Glucocorticoid receptor binding	+	0.6604	66.04%
Aromatase binding	-	0.5336	53.36%
PPAR gamma	-	0.6509	65.09%
Honey bee toxicity	-	0.9203	92.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7795	77.95%

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	96.83%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.50%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.30%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.68%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	87.82%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.42%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.23%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.95%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584902
• LOTUS: LTS0153570
• wikiData: Q77377726