Nilotinin D7

ID: ALA4591237

PubChem CID: 46833716

Max Phase: Preclinical

Molecular Formula: C75H54O48

Molecular Weight: 1723.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(OC[C@H]1O[C@H]2OC(=O)c3cc(O)c(O)c(c3)Oc3c(cc(Oc4c(C(=O)O[C@H]5[C@H](OC(=O)c6cc(O)c(O)c(O)c6)O[C@@H]6COC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)O[C@H]6[C@@H]5OC(=O)c5cc(O)c(O)c(O)c5)cc(O)c(O)c4O)c(O)c3O)C(=O)O[C@@H]2[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C75H54O48/c76-26-1-17(2-27(77)44(26)88)65(102)111-15-40-53(97)61(118-66(103)18-3-28(78)45(89)29(79)4-18)63-74(115-40)123-69(106)21-9-34(84)48(92)38(10-21)113-59-25(73(110)120-63)14-39(52(96)57(59)101)114-58-24(13-37(87)51(95)56(58)100)72(109)121-64-62(119-67(104)19-5-30(80)46(90)31(81)6-19)60-41(116-75(64)122-68(105)20-7-32(82)47(91)33(83)8-20)16-112-70(107)22-11-35(85)49(93)54(98)42(22)43-23(71(108)117-60)12-36(86)50(94)55(43)99/h1-14,40-41,53,60-64,74-101H,15-16H2/t40-,41-,53-,60-,61+,62+,63-,64-,74+,75+/m1/s1

Standard InChI Key:  QBNHFITZYPQVCB-DIPFLXFMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4591237

   [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[[(11R,12S,13R,14R,16S)-4,5,13,21,22-pentahydroxy-9

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1723.21

Molecular Weight (Monoisotopic): 1722.1785

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Orabi MAA, Orabi EA, Taniguchi S, Sakagami H, Yoshimura M, Amakura Y, Hatano T..  (2019)  Structures, NMR Spectroscopic Features, and Cytotoxic Properties of Oligomeric Hellinoyl (m-GO-m-GOG)-Type Ellagitannins from the Galls of Tamarix aphylla.,  82  (10): [PMID:31532650] [10.1021/acs.jnatprod.9b00073]

Source

Source(1):

• Scientific Literature