Trichophycin C

Details

• Internal ID: aa18ddf8-d14a-4e16-aeec-4bbcc475ba5b
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: (1E,4R,7R,9R,10S,12E)-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-diene-4,10-diol
• InChI: InChI=1S/C22H32Cl2O2/c1-17(13-18(2)22(26)9-6-12-23)10-11-21(25)15-20(16-24)14-19-7-4-3-5-8-19/h3-8,12,16-18,21-22,25-26H,9-11,13-15H2,1-2H3/b12-6+,20-16+/t17-,18-,21-,22+/m1/s1
• InChI Key: SJNVRGHRZJFALE-COCHCKKMSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂Cl₂O₂
• Molecular Weight: 399.40 g/mol
• Exact Mass: 398.1779356 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 6.05
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

• (1E,4R,7R,9R,10S,12E)-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-diene-4,10-diol
• RefChem:191231
• CHEMBL4757042
• CHEBI:212713
• DTXSID001334266

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	-	0.6451	64.51%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6453	64.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8507	85.07%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6116	61.16%
P-glycoprotein inhibitior	-	0.4789	47.89%
P-glycoprotein substrate	-	0.6329	63.29%
CYP3A4 substrate	+	0.5527	55.27%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.6633	66.33%
CYP3A4 inhibition	+	0.6945	69.45%
CYP2C9 inhibition	-	0.7897	78.97%
CYP2C19 inhibition	-	0.7059	70.59%
CYP2D6 inhibition	-	0.8196	81.96%
CYP1A2 inhibition	-	0.5897	58.97%
CYP2C8 inhibition	-	0.6911	69.11%
CYP inhibitory promiscuity	-	0.5700	57.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6659	66.59%
Carcinogenicity (trinary)	Non-required	0.6570	65.70%
Eye corrosion	-	0.9382	93.82%
Eye irritation	-	0.9868	98.68%
Skin irritation	-	0.7150	71.50%
Skin corrosion	-	0.9305	93.05%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7593	75.93%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	+	0.8128	81.28%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6281	62.81%
Acute Oral Toxicity (c)	III	0.6942	69.42%
Estrogen receptor binding	+	0.8738	87.38%
Androgen receptor binding	-	0.5836	58.36%
Thyroid receptor binding	+	0.6730	67.30%
Glucocorticoid receptor binding	+	0.5584	55.84%
Aromatase binding	+	0.6253	62.53%
PPAR gamma	+	0.6311	63.11%
Honey bee toxicity	-	0.9026	90.26%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9847	98.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.77%	90.17%
CHEMBL2581	P07339	Cathepsin D	97.72%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.91%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.06%	96.09%
CHEMBL240	Q12809	HERG	92.03%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.20%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.24%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.96%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.87%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.13%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.31%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.01%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683650
• LOTUS: LTS0044072
• wikiData: Q104202993