ID: ALA449077

Max Phase: Preclinical

Molecular Formula: C29H34O17

Molecular Weight: 654.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=O)c2c(O)c1OC

Standard InChI:  InChI=1S/C29H34O17/c1-40-13-7-12-16(19(35)25(13)41-2)20(36)26(24(42-12)10-3-5-11(32)6-4-10)45-29-27(22(38)18(34)15(9-31)44-29)46-28-23(39)21(37)17(33)14(8-30)43-28/h3-7,14-15,17-18,21-23,27-35,37-39H,8-9H2,1-2H3/t14-,15-,17+,18-,21+,22+,23-,27-,28+,29+/m1/s1

Standard InChI Key:  RUQZEYSGSQAXQA-LZIGPTKVSA-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: 654.57

Molecular Weight (Monoisotopic): 654.1796

AlogP: -2.11

#Rotatable Bonds: 9

Polar Surface Area: 267.66

Molecular Species: NEUTRAL

HBA: 17

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.67

CX Basic pKa:

CX LogP: -1.62

CX LogD: -1.82

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: 1.76

References

1. Li J, Li H, Kadota S, Namba T, Miyahara T, Khan UG..  (1996)  Effects on cultured neonatal mouse calvaria of the flavonoids isolated from Boerhaavia repens.,  59  (11): [PMID:8946741] [10.1021/np960453a]

Source

Source(1):

• Scientific Literature