2-amino-4,6-dimethyl-3-oxo-1-N-[(3R,6R,7S,10S,16R,19S)-7,10,11,14,19-pentamethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(3S,6S,7S,10S,16R,19R)-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide

Details

• Internal ID: 77355b06-33fc-4221-9d24-7c14b43288ce
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-amino-4,6-dimethyl-3-oxo-1-N-[(3R,6R,7S,10S,16R,19S)-7,10,11,14,19-pentamethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(3S,6S,7S,10S,16R,19R)-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
• SMILES (Canonical): CC1CCC2N1C(=O)C(NC(=O)C(C(OC(=O)C(N(C(=O)CN(C2=O)C)C)C(C)C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CC(=O)C(N7C(=O)C(NC6=O)C(C)C)C)C)C)C)C)N)C)C(C)C
• SMILES (Isomeric): C[C@@H]1CC[C@H]2N1C(=O)[C@@H](NC(=O)[C@H]([C@@H](OC(=O)[C@@H](N(C(=O)CN(C2=O)C)C)C(C)C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@@H]6[C@@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@H]7CC(=O)[C@@H](N7C(=O)[C@H](NC6=O)C(C)C)C)C)C)C)C)N)C)C(C)C
• InChI: InChI=1S/C62H84N12O17/c1-25(2)43-59(85)73-29(8)19-21-36(73)57(83)69(14)24-40(77)72(17)49(27(5)6)62(88)90-34(13)45(55(81)65-43)67-53(79)35-20-18-28(7)51-47(35)64-48-41(42(63)50(78)30(9)52(48)91-51)54(80)68-46-33(12)89-61(87)32(11)71(16)39(76)23-70(15)58(84)37-22-38(75)31(10)74(37)60(86)44(26(3)4)66-56(46)82/h18,20,25-27,29,31-34,36-37,43-46,49H,19,21-24,63H2,1-17H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)/t29-,31+,32+,33+,34+,36-,37-,43+,44-,45+,46-,49+/m1/s1
• InChI Key: UEEVFDRZQAFDKU-FPQUBIDBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₈₄N₁₂O₁₇
• Molecular Weight: 1269.40 g/mol
• Exact Mass: 1268.60773926 g/mol
• Topological Polar Surface Area (TPSA): 373.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 0.05
• H-Bond Acceptor: 19
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7820	78.20%
Caco-2	-	0.8565	85.65%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4007	40.07%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8899	88.99%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9815	98.15%
P-glycoprotein inhibitior	+	0.7459	74.59%
P-glycoprotein substrate	+	0.8497	84.97%
CYP3A4 substrate	+	0.7268	72.68%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8454	84.54%
CYP3A4 inhibition	-	0.8352	83.52%
CYP2C9 inhibition	-	0.8842	88.42%
CYP2C19 inhibition	-	0.8666	86.66%
CYP2D6 inhibition	-	0.9152	91.52%
CYP1A2 inhibition	-	0.8546	85.46%
CYP2C8 inhibition	+	0.7354	73.54%
CYP inhibitory promiscuity	-	0.8863	88.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5993	59.93%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.8969	89.69%
Skin irritation	-	0.7810	78.10%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7265	72.65%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.8092	80.92%
skin sensitisation	-	0.8760	87.60%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.4752	47.52%
Acute Oral Toxicity (c)	I	0.6647	66.47%
Estrogen receptor binding	+	0.8406	84.06%
Androgen receptor binding	+	0.8113	81.13%
Thyroid receptor binding	+	0.6472	64.72%
Glucocorticoid receptor binding	+	0.7191	71.91%
Aromatase binding	+	0.8326	83.26%
PPAR gamma	+	0.8440	84.40%
Honey bee toxicity	-	0.7147	71.47%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.7816	78.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.87%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	95.33%	81.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	93.09%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.82%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.73%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.68%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	89.35%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.13%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.13%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	85.91%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.59%	93.56%
CHEMBL4072	P07858	Cathepsin B	84.54%	93.67%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.08%	96.67%
CHEMBL4302	P08183	P-glycoprotein 1	82.84%	92.98%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.48%	91.24%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.10%	93.03%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.03%	88.42%
CHEMBL3837	P07711	Cathepsin L	80.91%	96.61%
CHEMBL5028	O14672	ADAM10	80.59%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163040997
• LOTUS: LTS0156094
• wikiData: Q105270848