Humicolone

Details

• Internal ID: 2aadb15e-9020-4bc4-9a91-4fd394b060e2
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (3R,5S,6S)-6-hydroxy-3-methyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-one
• SMILES (Canonical): CC1OC2C(CC(=O)C3=C2C(=CC=C3)O1)O
• SMILES (Isomeric): C[C@@H]1O[C@@H]2[C@H](CC(=O)C3=C2C(=CC=C3)O1)O
• InChI: InChI=1S/C12H12O4/c1-6-15-10-4-2-3-7-8(13)5-9(14)12(16-6)11(7)10/h2-4,6,9,12,14H,5H2,1H3/t6-,9-,12+/m0/s1
• InChI Key: ZQTNASBNSCQZQC-ZKQGETEISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₄
• Molecular Weight: 220.22 g/mol
• Exact Mass: 220.07355886 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9860	98.60%
Caco-2	+	0.5628	56.28%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6788	67.88%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.9254	92.54%
OATP1B3 inhibitior	+	0.9596	95.96%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9073	90.73%
P-glycoprotein inhibitior	-	0.9330	93.30%
P-glycoprotein substrate	-	0.8287	82.87%
CYP3A4 substrate	-	0.5367	53.67%
CYP2C9 substrate	-	0.7865	78.65%
CYP2D6 substrate	-	0.8102	81.02%
CYP3A4 inhibition	-	0.8851	88.51%
CYP2C9 inhibition	-	0.9564	95.64%
CYP2C19 inhibition	-	0.9470	94.70%
CYP2D6 inhibition	-	0.9098	90.98%
CYP1A2 inhibition	+	0.5359	53.59%
CYP2C8 inhibition	-	0.9477	94.77%
CYP inhibitory promiscuity	-	0.9460	94.60%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5345	53.45%
Eye corrosion	-	0.9585	95.85%
Eye irritation	-	0.6399	63.99%
Skin irritation	+	0.5611	56.11%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6598	65.98%
Micronuclear	+	0.7558	75.58%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7191	71.91%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5294	52.94%
Acute Oral Toxicity (c)	III	0.6165	61.65%
Estrogen receptor binding	-	0.8308	83.08%
Androgen receptor binding	+	0.6027	60.27%
Thyroid receptor binding	-	0.6715	67.15%
Glucocorticoid receptor binding	-	0.8166	81.66%
Aromatase binding	-	0.9350	93.50%
PPAR gamma	-	0.5227	52.27%
Honey bee toxicity	-	0.9528	95.28%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.5100	51.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.00%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.54%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.83%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	92.80%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.33%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.43%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.48%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.94%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.89%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.75%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	81.87%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.86%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11775623
• LOTUS: LTS0171186
• wikiData: Q77570458