Punctatin B

Details

• Internal ID: d66cf2f5-9b4b-4334-ae0c-f66107c87449
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,4S,5Z,7E,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol
• SMILES (Canonical): CC1(CC2C1(CCC(C=CC=C2CO)(C)O)O)C
• SMILES (Isomeric): C[C@@]\1(CC[C@@]2([C@H](CC2(C)C)/C(=C\C=C1)/CO)O)O
• InChI: InChI=1S/C15H24O3/c1-13(2)9-12-11(10-16)5-4-6-14(3,17)7-8-15(12,13)18/h4-6,12,16-18H,7-10H2,1-3H3/b6-4-,11-5-/t12-,14-,15+/m1/s1
• InChI Key: FCUGGFFHQXNXJN-MNRPPXDRSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEMBL5437407
• CHEBI:188535
• (1S,4S,5Z,7E,9R)-8-(HYDROXYMETHYL)-4,11,11-TRIMETHYLBICYCLO[7.2.0]UNDECA-5,7-DIENE-1,4-DIOL

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.6719	67.19%
Blood Brain Barrier	+	0.6385	63.85%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5963	59.63%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.8992	89.92%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6676	66.76%
BSEP inhibitior	-	0.6889	68.89%
P-glycoprotein inhibitior	-	0.9454	94.54%
P-glycoprotein substrate	-	0.7779	77.79%
CYP3A4 substrate	+	0.5142	51.42%
CYP2C9 substrate	-	0.7859	78.59%
CYP2D6 substrate	-	0.8146	81.46%
CYP3A4 inhibition	+	0.5951	59.51%
CYP2C9 inhibition	-	0.8166	81.66%
CYP2C19 inhibition	-	0.8662	86.62%
CYP2D6 inhibition	-	0.9212	92.12%
CYP1A2 inhibition	-	0.7989	79.89%
CYP2C8 inhibition	-	0.9147	91.47%
CYP inhibitory promiscuity	-	0.8391	83.91%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6474	64.74%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.8901	89.01%
Skin irritation	-	0.6318	63.18%
Skin corrosion	-	0.9651	96.51%
Ames mutagenesis	-	0.5470	54.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6419	64.19%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5456	54.56%
skin sensitisation	-	0.5856	58.56%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7765	77.65%
Acute Oral Toxicity (c)	III	0.7411	74.11%
Estrogen receptor binding	-	0.7194	71.94%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5891	58.91%
Glucocorticoid receptor binding	-	0.4710	47.10%
Aromatase binding	-	0.6410	64.10%
PPAR gamma	-	0.7388	73.88%
Honey bee toxicity	-	0.9192	91.92%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9194	91.94%

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	97.38%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.53%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	93.11%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.00%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.97%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.20%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.86%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.22%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5458929
• LOTUS: LTS0271432
• wikiData: Q77508355