Musanolone C

Details

• Internal ID: f6b85ee6-f407-4756-9fc2-a93bc5d2618c
• Taxonomy: Benzenoids > Naphthalenes > Phenylnaphthalenes
• IUPAC Name: 2,3-dihydroxy-9-(4-hydroxyphenyl)-2,3-dihydrophenalen-1-one
• SMILES (Canonical): C1=CC2=C3C(=C1)C(C(C(=O)C3=C(C=C2)C4=CC=C(C=C4)O)O)O
• SMILES (Isomeric): C1=CC2=C3C(=C1)C(C(C(=O)C3=C(C=C2)C4=CC=C(C=C4)O)O)O
• InChI: InChI=1S/C19H14O4/c20-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(22)19(23)17(14)21/h1-9,17,19-21,23H
• InChI Key: HQIRTAPJDZWJHS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₄O₄
• Molecular Weight: 306.30 g/mol
• Exact Mass: 306.08920892 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEBI:174927
• 2,3-dihydroxy-9-(4-hydroxyphenyl)-2,3-dihydrophenalen-1-one
• 2,3-dihydroxy-9-(4-hydroxyphenyl)-2,3-dihydro-1H-phenalen-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	-	0.6492	64.92%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8262	82.62%
OATP2B1 inhibitior	-	0.6993	69.93%
OATP1B1 inhibitior	+	0.8683	86.83%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5316	53.16%
P-glycoprotein inhibitior	-	0.7937	79.37%
P-glycoprotein substrate	-	0.8656	86.56%
CYP3A4 substrate	+	0.5385	53.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7459	74.59%
CYP3A4 inhibition	-	0.8054	80.54%
CYP2C9 inhibition	+	0.8301	83.01%
CYP2C19 inhibition	-	0.7895	78.95%
CYP2D6 inhibition	-	0.9200	92.00%
CYP1A2 inhibition	+	0.9196	91.96%
CYP2C8 inhibition	+	0.7555	75.55%
CYP inhibitory promiscuity	-	0.6261	62.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Warning	0.5526	55.26%
Eye corrosion	-	0.9914	99.14%
Eye irritation	+	0.8671	86.71%
Skin irritation	+	0.7706	77.06%
Skin corrosion	-	0.9540	95.40%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8205	82.05%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6054	60.54%
skin sensitisation	-	0.5352	53.52%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.8148	81.48%
Acute Oral Toxicity (c)	III	0.4966	49.66%
Estrogen receptor binding	+	0.6222	62.22%
Androgen receptor binding	+	0.7230	72.30%
Thyroid receptor binding	+	0.6117	61.17%
Glucocorticoid receptor binding	+	0.7706	77.06%
Aromatase binding	+	0.6705	67.05%
PPAR gamma	+	0.9096	90.96%
Honey bee toxicity	-	0.8444	84.44%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9850	98.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.48%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.70%	95.56%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	91.90%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	89.97%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.12%	91.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.34%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.20%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.14%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	86.34%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.83%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.00%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.72%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.65%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.56%	93.03%

Plants that contains it

• Musa acuminata

Cross-Links

• PubChem: 10804574
• LOTUS: LTS0098906
• wikiData: Q105032261