ID: ALA464631

Max Phase: Preclinical

Molecular Formula: C20H24O7

Molecular Weight: 376.41

Molecule Type: Small molecule

Representations

Synonyms (2): (+)-Neo-Olivil | (+)-Neoolivil
Synonyms from Alternative Forms(2):

Canonical SMILES:  COc1cc([C@@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)[C@H]2CO)ccc1O

Standard InChI:  InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)23)19-13(9-21)14(10-22)20(27-19)12-4-6-16(24)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1

Standard InChI Key:  NYDZRKZVFLLTLO-NSMLZSOPSA-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: 376.41

Molecular Weight (Monoisotopic): 376.1522

AlogP: 2.14

#Rotatable Bonds: 6

Polar Surface Area: 108.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.61

CX Basic pKa:

CX LogP: 1.12

CX LogD: 1.11

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: 1.13

References

1. Calis I, Gazar HA, Piacente S, Pizza C..  (2001)  Secondary metabolites from the roots of Astragalus zahlbruckneri.,  64  (9): [PMID:11575952] [10.1021/np0102051]

2. Liang S, Shen YH, Tian JM, Wu ZJ, Jin HZ, Zhang WD, Yan SK..  (2008)  Phenylpropanoids from Daphne feddei and their inhibitory activities against NO production.,  71  (11): [PMID:18986199] [10.1021/np8004166]

Source

Source(1):

• Scientific Literature