ID: ALA454853

Max Phase: Preclinical

Molecular Formula: C22H18O7

Molecular Weight: 394.38

Molecule Type: Small molecule

Representations

Synonyms (1): Gericudranin E
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C1c2c(cc(O)c(Cc3ccc(O)cc3)c2O)O[C@H](c2ccc(O)cc2)[C@H]1O

Standard InChI:  InChI=1S/C22H18O7/c23-13-5-1-11(2-6-13)9-15-16(25)10-17-18(19(15)26)20(27)21(28)22(29-17)12-3-7-14(24)8-4-12/h1-8,10,21-26,28H,9H2/t21-,22+/m0/s1

Standard InChI Key:  SFDDCVYUBBUSMV-FCHUYYIVSA-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: 394.38

Molecular Weight (Monoisotopic): 394.1053

AlogP: 2.78

#Rotatable Bonds: 3

Polar Surface Area: 127.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.93

CX Basic pKa:

CX LogP: 3.91

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: 1.69

References

1. Lee I, Kim C, Song K, Kim H, Yoo I, Koshino H, Esumi Y, Uramoto M.  (1995)  Two Benzylated Dihydroflavonols from Cudrania tricuspidata,  58  (10): [10.1021/np50124a024]

2. Han XH, Hong SS, Jin Q, Li D, Kim HK, Lee J, Kwon SH, Lee D, Lee CK, Lee MK, Hwang BY..  (2009)  Prenylated and benzylated flavonoids from the fruits of Cudrania tricuspidata.,  72  (1): [PMID:19113968] [10.1021/np800418j]

Source

Source(1):

• Scientific Literature