ID: ALA450376

Max Phase: Preclinical

Molecular Formula: C34H26O22

Molecular Weight: 786.56

Molecule Type: Small molecule

Representations

Synonyms (1): 1-Desgalloyleugeniin
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(O[C@@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1

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

Standard InChI Key:  YKDNTEQLKGYZHT-JSAIFSMWSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

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: 2.04

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.08

Np Likeness Score: 1.21

References

1. Saito K, Matsumoto M, Sekine T, Murakoshi I, Morisaki N, Iwasaki S.  (1989)  Inhibitory Substances from Myriophyllum brasiliense on Growth of Blue-Green Algae,  52  (6): [10.1021/np50066a004]

Source

Source(1):

• Scientific Literature