Clonostachysin B

Details

• Internal ID: cd2a0b64-af1a-4e66-a477-7779ed63faf1
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: (3S,9S,12S,15S,18S,21S,24S,27S)-12,18-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,25-nonamethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
• SMILES (Canonical): CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(CC(=O)N(C(C(=O)N2CCCC2C(=O)N(C(C(=O)NC(C(=O)N1C)C)CC3=CC=C(C=C3)OC)C)CC(C)C)C)C)C)C)C(C)CC)C)CC(C)C)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N(CC(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N1C)C)CC3=CC=C(C=C3)OC)C)CC(C)C)C)C)C)C)[C@@H](C)CC)C)CC(C)C)C
• InChI: InChI=1S/C54H89N9O10/c1-19-34(7)45-53(71)57(12)37(10)49(67)56(11)31-44(64)58(13)43(29-33(5)6)52(70)63-27-21-22-40(63)50(68)59(14)41(30-38-23-25-39(73-18)26-24-38)47(65)55-36(9)48(66)61(16)46(35(8)20-2)54(72)60(15)42(28-32(3)4)51(69)62(45)17/h23-26,32-37,40-43,45-46H,19-22,27-31H2,1-18H3,(H,55,65)/t34-,35-,36-,37-,40-,41-,42-,43-,45-,46-/m0/s1
• InChI Key: JLHTWKAMOWZDGJ-YWGLPWFXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₉N₉O₁₀
• Molecular Weight: 1024.30 g/mol
• Exact Mass: 1023.67324007 g/mol
• Topological Polar Surface Area (TPSA): 201.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9811	98.11%
Caco-2	-	0.8491	84.91%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4796	47.96%
OATP2B1 inhibitior	-	0.7128	71.28%
OATP1B1 inhibitior	+	0.8268	82.68%
OATP1B3 inhibitior	+	0.9162	91.62%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9521	95.21%
P-glycoprotein inhibitior	+	0.7633	76.33%
P-glycoprotein substrate	+	0.8654	86.54%
CYP3A4 substrate	+	0.7148	71.48%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.7512	75.12%
CYP3A4 inhibition	-	0.8675	86.75%
CYP2C9 inhibition	-	0.8402	84.02%
CYP2C19 inhibition	-	0.7108	71.08%
CYP2D6 inhibition	-	0.9050	90.50%
CYP1A2 inhibition	-	0.9308	93.08%
CYP2C8 inhibition	+	0.6287	62.87%
CYP inhibitory promiscuity	-	0.9670	96.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6694	66.94%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9032	90.32%
Skin irritation	-	0.8143	81.43%
Skin corrosion	-	0.9185	91.85%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7077	70.77%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5057	50.57%
skin sensitisation	-	0.9110	91.10%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7932	79.32%
Acute Oral Toxicity (c)	III	0.7489	74.89%
Estrogen receptor binding	+	0.7815	78.15%
Androgen receptor binding	+	0.7492	74.92%
Thyroid receptor binding	+	0.6214	62.14%
Glucocorticoid receptor binding	+	0.7310	73.10%
Aromatase binding	+	0.6133	61.33%
PPAR gamma	+	0.7857	78.57%
Honey bee toxicity	-	0.7972	79.72%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8734	87.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.72%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.96%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.40%	97.25%
CHEMBL333	P08253	Matrix metalloproteinase-2	96.25%	96.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.95%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.55%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.41%	95.56%
CHEMBL4208	P20618	Proteasome component C5	94.65%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.39%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.79%	97.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	93.78%	94.66%
CHEMBL1902	P62942	FK506-binding protein 1A	93.52%	97.05%
CHEMBL3492	P49721	Proteasome Macropain subunit	91.99%	90.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.38%	93.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	88.89%	92.68%
CHEMBL283	P08254	Matrix metalloproteinase 3	88.75%	97.29%
CHEMBL5203	P33316	dUTP pyrophosphatase	88.58%	99.18%
CHEMBL221	P23219	Cyclooxygenase-1	88.03%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.90%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.73%	90.71%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	87.09%	95.34%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.28%	93.40%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.26%	90.08%
CHEMBL321	P14780	Matrix metalloproteinase 9	85.28%	92.12%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.04%	94.00%
CHEMBL255	P29275	Adenosine A2b receptor	85.01%	98.59%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.94%	82.38%
CHEMBL1949	P62937	Cyclophilin A	84.05%	98.57%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.85%	97.14%
CHEMBL2443	P49862	Kallikrein 7	83.48%	94.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.28%	97.64%
CHEMBL3837	P07711	Cathepsin L	82.98%	96.61%
CHEMBL4616	Q92847	Ghrelin receptor	82.94%	92.00%
CHEMBL1907	P15144	Aminopeptidase N	82.64%	93.31%
CHEMBL332	P03956	Matrix metalloproteinase-1	82.42%	94.50%
CHEMBL226	P30542	Adenosine A1 receptor	81.96%	95.93%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.91%	91.03%
CHEMBL5747	Q92793	CREB-binding protein	81.70%	95.12%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.21%	92.67%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.84%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11332162
• LOTUS: LTS0029191
• wikiData: Q77508470