ID: ALA4644112

Max Phase: Preclinical

Molecular Formula: C28H38O8

Molecular Weight: 502.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1

Standard InChI:  InChI=1S/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3/t16-,17+,19-,20-,21+,23-,24-,25-,26+,27-,28+/m0/s1

Standard InChI Key:  UPBUGICUKQIKTJ-VQDSAXESSA-N

Molecule Features

Natural Product: Yes

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: 502.60

Molecular Weight (Monoisotopic): 502.2567

AlogP: 1.73

#Rotatable Bonds: 2

Polar Surface Area: 136.82

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.64

CX Basic pKa:

CX LogP: 1.77

CX LogD: 1.77

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: 3.65

References

1. Yang WJ, Chen XM, Wang SQ, Hu HX, Cheng XP, Xu LT, Ren DM, Wang XN, Zhao BB, Lou HX, Shen T..  (2020)  4β-Hydroxywithanolide E from Goldenberry (Whole Fruits of Physalis peruviana L.) as a Promising Agent against Chronic Obstructive Pulmonary Disease.,  83  (4): [PMID:32159343] [10.1021/acs.jnatprod.9b01265]

Source

Source(1):

• Scientific Literature