ID: ALA465306

Max Phase: Preclinical

Molecular Formula: C19H26O7

Molecular Weight: 366.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)C(C)C)C[C@@](C)(O)[C@@H]1CC(=O)[C@@](C)(O)[C@H]21

Standard InChI:  InChI=1S/C19H26O7/c1-8(2)16(21)25-11-7-18(4,23)10-6-12(20)19(5,24)14(10)15-13(11)9(3)17(22)26-15/h8,10-11,13-15,23-24H,3,6-7H2,1-2,4-5H3/t10-,11-,13-,14+,15+,18-,19-/m1/s1

Standard InChI Key:  DKHQGANNIBTMQA-XCVVTDSGSA-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: 366.41

Molecular Weight (Monoisotopic): 366.1679

AlogP: 0.76

#Rotatable Bonds: 2

Polar Surface Area: 110.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.95

CX Basic pKa:

CX LogP: 0.86

CX LogD: 0.86

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: 2.97

References

1. Gu JQ, Gills JJ, Park EJ, Mata-Greenwood E, Hawthorne ME, Axelrod F, Chavez PI, Fong HH, Mehta RG, Pezzuto JM, Kinghorn AD..  (2002)  Sesquiterpenoids from Tithonia diversifolia with potential cancer chemopreventive activity.,  65  (4): [PMID:11975495] [10.1021/np010545m]

Source

Source(1):

• Scientific Literature