6-Hydroxyramulosin

Details

• Internal ID: 70bf5b02-0d3a-4eb8-8c54-31c151877d7c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: (3R,4aS,6R)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
• InChI: InChI=1S/C10H14O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h5-7,11-12H,2-4H2,1H3/t5-,6-,7-/m1/s1
• InChI Key: VXOJVQJURAQQOK-FSDSQADBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.90
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 29913-85-7
• (3R,4aS,6R)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
• (3R,4aS,6R)-3,4,4a,5,6,7-hexahydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one
• (3R,4aS,6R)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-1-one
• CHEBI:204612
• DTXSID901136673
• PD131092
• HY-165114

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9540	95.40%
Caco-2	+	0.5564	55.64%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5107	51.07%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.9113	91.13%
OATP1B3 inhibitior	+	0.9672	96.72%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9549	95.49%
P-glycoprotein inhibitior	-	0.9704	97.04%
P-glycoprotein substrate	-	0.8968	89.68%
CYP3A4 substrate	-	0.5535	55.35%
CYP2C9 substrate	-	0.6019	60.19%
CYP2D6 substrate	-	0.8813	88.13%
CYP3A4 inhibition	+	0.5552	55.52%
CYP2C9 inhibition	-	0.8632	86.32%
CYP2C19 inhibition	-	0.8530	85.30%
CYP2D6 inhibition	-	0.8959	89.59%
CYP1A2 inhibition	-	0.7294	72.94%
CYP2C8 inhibition	-	0.9767	97.67%
CYP inhibitory promiscuity	-	0.8283	82.83%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4747	47.47%
Eye corrosion	-	0.9780	97.80%
Eye irritation	+	0.9115	91.15%
Skin irritation	-	0.5732	57.32%
Skin corrosion	-	0.9159	91.59%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7719	77.19%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.7158	71.58%
skin sensitisation	-	0.7704	77.04%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6661	66.61%
Acute Oral Toxicity (c)	III	0.3837	38.37%
Estrogen receptor binding	-	0.7860	78.60%
Androgen receptor binding	-	0.6177	61.77%
Thyroid receptor binding	-	0.6183	61.83%
Glucocorticoid receptor binding	-	0.6010	60.10%
Aromatase binding	-	0.8638	86.38%
PPAR gamma	-	0.6649	66.49%
Honey bee toxicity	-	0.9063	90.63%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8263	82.63%

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	94.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.36%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.90%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.94%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.64%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.88%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	82.37%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.43%	85.14%

Plants that contains it

• Thalictrum lucidum

Cross-Links

• PubChem: 54707040
• NPASS: NPC77326
• LOTUS: LTS0217342
• wikiData: Q77386994