Dolastatin D

Details

• Internal ID: fd477adf-eb33-4951-8b3e-030bd603e7a5
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (2S,5S,8S,11S,14R,15R)-8-benzyl-11-[(2S)-butan-2-yl]-4,14,15-trimethyl-2,5-di(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone
• InChI: InChI=1S/C31H47N3O7/c1-10-19(6)24-28(36)32-21(8)20(7)30(38)41-26(18(4)5)29(37)34(9)25(17(2)3)31(39)40-23(27(35)33-24)16-22-14-12-11-13-15-22/h11-15,17-21,23-26H,10,16H2,1-9H3,(H,32,36)(H,33,35)/t19-,20+,21+,23-,24-,25-,26-/m0/s1
• InChI Key: RZDAFBXMVPFBRK-VOXLUHIMSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₇N₃O₇
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.34140085 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6833	68.33%
Caco-2	-	0.7149	71.49%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4387	43.87%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8353	83.53%
OATP1B3 inhibitior	+	0.9202	92.02%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9318	93.18%
BSEP inhibitior	+	0.8306	83.06%
P-glycoprotein inhibitior	+	0.8264	82.64%
P-glycoprotein substrate	+	0.7006	70.06%
CYP3A4 substrate	+	0.5892	58.92%
CYP2C9 substrate	-	0.7713	77.13%
CYP2D6 substrate	-	0.8448	84.48%
CYP3A4 inhibition	-	0.6491	64.91%
CYP2C9 inhibition	-	0.8691	86.91%
CYP2C19 inhibition	-	0.8001	80.01%
CYP2D6 inhibition	-	0.9230	92.30%
CYP1A2 inhibition	-	0.9014	90.14%
CYP2C8 inhibition	-	0.6624	66.24%
CYP inhibitory promiscuity	-	0.9593	95.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8007	80.07%
Carcinogenicity (trinary)	Non-required	0.6352	63.52%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9468	94.68%
Skin irritation	-	0.7976	79.76%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6733	67.33%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	-	0.8789	87.89%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7567	75.67%
Acute Oral Toxicity (c)	III	0.6551	65.51%
Estrogen receptor binding	+	0.7076	70.76%
Androgen receptor binding	+	0.6447	64.47%
Thyroid receptor binding	+	0.5542	55.42%
Glucocorticoid receptor binding	+	0.7114	71.14%
Aromatase binding	+	0.5216	52.16%
PPAR gamma	+	0.7450	74.50%
Honey bee toxicity	-	0.8184	81.84%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.6771	67.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.22%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.55%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.28%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.43%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	89.94%	98.59%
CHEMBL1949	P62937	Cyclophilin A	89.80%	98.57%
CHEMBL221	P23219	Cyclooxygenase-1	87.87%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.02%	86.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.41%	97.64%
CHEMBL3401	O75469	Pregnane X receptor	84.78%	94.73%
CHEMBL1978	P11511	Cytochrome P450 19A1	84.00%	91.76%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.34%	92.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.01%	90.08%
CHEMBL4072	P07858	Cathepsin B	80.08%	93.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10099606
• LOTUS: LTS0258819
• wikiData: Q105248327