Microcarbonin A

Details

• Internal ID: 8ce07f07-0833-4fba-94fd-68eba34163e6
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 2-decyl-5-nona-1,3-diynylbenzene-1,3-diol
• SMILES (Canonical): CCCCCCCCCCC1=C(C=C(C=C1O)C#CC#CCCCCC)O
• SMILES (Isomeric): CCCCCCCCCCC1=C(C=C(C=C1O)C#CC#CCCCCC)O
• InChI: InChI=1S/C25H36O2/c1-3-5-7-9-11-13-15-17-19-23-24(26)20-22(21-25(23)27)18-16-14-12-10-8-6-4-2/h20-21,26-27H,3-11,13,15,17,19H2,1-2H3
• InChI Key: SIKKSDHUYNQRBH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₂
• Molecular Weight: 368.60 g/mol
• Exact Mass: 368.271530387 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 9.60
• Atomic LogP (AlogP): 6.72
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

• 925236-23-3
• DTXSID40854004

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	-	0.6725	67.25%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8111	81.11%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.7897	78.97%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7072	70.72%
P-glycoprotein inhibitior	-	0.5694	56.94%
P-glycoprotein substrate	-	0.7602	76.02%
CYP3A4 substrate	-	0.5217	52.17%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	+	0.3551	35.51%
CYP3A4 inhibition	+	0.8587	85.87%
CYP2C9 inhibition	-	0.5565	55.65%
CYP2C19 inhibition	+	0.5492	54.92%
CYP2D6 inhibition	-	0.7218	72.18%
CYP1A2 inhibition	+	0.7546	75.46%
CYP2C8 inhibition	+	0.6874	68.74%
CYP inhibitory promiscuity	+	0.7451	74.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6811	68.11%
Carcinogenicity (trinary)	Non-required	0.6940	69.40%
Eye corrosion	-	0.6977	69.77%
Eye irritation	-	0.7008	70.08%
Skin irritation	-	0.5114	51.14%
Skin corrosion	+	0.7284	72.84%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3605	36.05%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5816	58.16%
skin sensitisation	+	0.7962	79.62%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.6812	68.12%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7005	70.05%
Acute Oral Toxicity (c)	III	0.7410	74.10%
Estrogen receptor binding	+	0.6810	68.10%
Androgen receptor binding	+	0.8278	82.78%
Thyroid receptor binding	+	0.7801	78.01%
Glucocorticoid receptor binding	-	0.6202	62.02%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6502	65.02%
Honey bee toxicity	-	0.9818	98.18%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.8301	83.01%
Fish aquatic toxicity	+	0.9950	99.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	95.98%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.93%	92.08%
CHEMBL2581	P07339	Cathepsin D	94.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.65%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.78%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.09%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	88.01%	92.68%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.08%	96.09%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	87.00%	96.42%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	85.25%	91.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.61%	92.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.36%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.94%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	81.80%	87.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.96%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.73%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71445464
• LOTUS: LTS0124774
• wikiData: Q82848436