ID: ALA4648754

Max Phase: Preclinical

Molecular Formula: C31H46O10

Molecular Weight: 578.70

Molecule Type: Unknown

Representations

Canonical SMILES:  CO[C@H]1[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H]6CC[C@]5(O[C@H]5OC(=O)C[C@H]56)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H](O)[C@@H]1OC

Standard InChI:  InChI=1S/C31H46O10/c1-16-23(34)24(36-3)25(37-4)27(38-16)39-17-5-10-29(15-32)20-6-9-28(2)19-8-12-31(28,21(20)7-11-30(29,35)14-17)41-26-18(19)13-22(33)40-26/h15-21,23-27,34-35H,5-14H2,1-4H3/t16-,17+,18+,19-,20+,21-,23+,24+,25-,26-,27+,28-,29+,30+,31+/m1/s1

Standard InChI Key:  NLFMJFYKLJVIOT-DXQKBWEPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 578.70

Molecular Weight (Monoisotopic): 578.3091

AlogP: 2.50

#Rotatable Bonds: 5

Polar Surface Area: 129.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.09

CX Basic pKa:

CX LogP: 1.85

CX LogD: 1.85

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.29

Np Likeness Score: 2.65

References

1. Ren Y, Tan Q, Heath K, Wu S, Wilson JR, Ren J, Shriwas P, Yuan C, Ngoc Ninh T, Chai HB, Chen X, Soejarto DD, Johnson ME, Cheng X, Burdette JE, Kinghorn AD..  (2020)  Cytotoxic and non-cytotoxic cardiac glycosides isolated from the combined flowers, leaves, and twigs of Streblus asper.,  28  (4): [PMID:31953129] [10.1016/j.bmc.2019.115301]

Source

Source(1):

• Scientific Literature