Cochlearoid M

Details

• Internal ID: 3c0fc6af-3e06-47f9-843e-b85694702f53
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (2Z,5E)-6,10-dimethyl-2-[2-(2,7,10-trihydroxy-6-oxobenzo[c]chromen-3-yl)ethylidene]undeca-5,9-dienoic acid
• InChI: InChI=1S/C28H30O7/c1-16(2)6-4-7-17(3)8-5-9-18(27(32)33)10-11-19-14-24-20(15-23(19)31)25-21(29)12-13-22(30)26(25)28(34)35-24/h6,8,10,12-15,29-31H,4-5,7,9,11H2,1-3H3,(H,32,33)/b17-8+,18-10-
• InChI Key: SHNIIILLSYCBDO-HVTKOPHBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₀O₇
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.19915329 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 6.09
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9621	96.21%
Caco-2	-	0.8378	83.78%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8191	81.91%
OATP2B1 inhibitior	-	0.5641	56.41%
OATP1B1 inhibitior	+	0.9050	90.50%
OATP1B3 inhibitior	+	0.8054	80.54%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9097	90.97%
P-glycoprotein inhibitior	+	0.6864	68.64%
P-glycoprotein substrate	-	0.7016	70.16%
CYP3A4 substrate	+	0.5463	54.63%
CYP2C9 substrate	+	0.6673	66.73%
CYP2D6 substrate	-	0.8972	89.72%
CYP3A4 inhibition	-	0.5786	57.86%
CYP2C9 inhibition	+	0.5688	56.88%
CYP2C19 inhibition	+	0.6028	60.28%
CYP2D6 inhibition	-	0.7998	79.98%
CYP1A2 inhibition	+	0.8550	85.50%
CYP2C8 inhibition	-	0.6569	65.69%
CYP inhibitory promiscuity	-	0.6236	62.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7486	74.86%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.8813	88.13%
Skin irritation	-	0.7441	74.41%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	+	0.5266	52.66%
Human Ether-a-go-go-Related Gene inhibition	-	0.4377	43.77%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7617	76.17%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6985	69.85%
Acute Oral Toxicity (c)	III	0.3631	36.31%
Estrogen receptor binding	+	0.7847	78.47%
Androgen receptor binding	+	0.7888	78.88%
Thyroid receptor binding	+	0.5201	52.01%
Glucocorticoid receptor binding	+	0.7759	77.59%
Aromatase binding	+	0.6003	60.03%
PPAR gamma	+	0.8033	80.33%
Honey bee toxicity	-	0.8949	89.49%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.55%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	98.04%	92.08%
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.80%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.51%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.08%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.69%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.54%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.25%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.18%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.43%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	85.43%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.70%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.29%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684460
• LOTUS: LTS0256087
• wikiData: Q105253085