ID: ALA5187193

Max Phase: Preclinical

Molecular Formula: C16H26O5

Molecular Weight: 298.38

Representations

Canonical SMILES:  C=C1CC[C@@H](O)[C@]2(C)CC[C@@H]([C@@H](C)C(=O)OC)[C@H](O)[C@@]12O

Standard InChI:  InChI=1S/C16H26O5/c1-9-5-6-12(17)15(3)8-7-11(10(2)14(19)21-4)13(18)16(9,15)20/h10-13,17-18,20H,1,5-8H2,2-4H3/t10-,11+,12-,13+,15+,16+/m1/s1

Standard InChI Key:  PTQLNNHOWVIIJF-GMCZJSKOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 298.38

Molecular Weight (Monoisotopic): 298.1780

AlogP: 1.01

#Rotatable Bonds: 2

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.84

CX Basic pKa:

CX LogP: 0.78

CX LogD: 0.78

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.52

Np Likeness Score: 2.09

References

1. Wu JF, Turak A, Zang D, Zou GA, Aisa HA..  (2022)  Sesquiterpenoids from Seriphidium transiliense and Their Melanogenic Activity.,  85  (11.0): [PMID:36326734] [10.1021/acs.jnatprod.2c00527]

Source

Source(1):

• Scientific Literature