ID: ALA4566790

Max Phase: Preclinical

Molecular Formula: C34H26O22

Molecular Weight: 786.56

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)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/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)34(56-31(49)9-3-14(37)22(42)15(38)4-9)53-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28(18)29)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2/t18-,27-,28-,29-,34+/m1/s1

Standard InChI Key:  NLDMNSXOCDLTTB-LQZDAVIGSA-N

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

Properties

Molecular Weight: 786.56

Molecular Weight (Monoisotopic): 786.0916

AlogP: 0.69

#Rotatable Bonds: 4

Polar Surface Area: 377.42

Molecular Species: NEUTRAL

HBA: 22

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.06

CX Basic pKa:

CX LogP: 2.68

CX LogD: 2.03

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.08

Np Likeness Score: 1.30

References

1. Orabi MA, Taniguchi S, Sakagami H, Yoshimura M, Amakura Y, Hatano T..  (2016)  Hydrolyzable Tannins of Tamaricaceous Plants. 7.1 Structures and Cytotoxic Properties of Oligomeric Ellagitannins from Leaves of Tamarix nilotica and Cultured Tissues of Tamarix tetrandra.,  79  (4): [PMID:26938659] [10.1021/acs.jnatprod.5b01065]

Source

Source(1):

• Scientific Literature