ID: ALA491789

Max Phase: Preclinical

Molecular Formula: C22H28O4

Molecular Weight: 356.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(O)c1C(=O)CCCCCCCCc1ccc(O)cc1

Standard InChI:  InChI=1S/C22H28O4/c1-26-21-12-8-11-20(25)22(21)19(24)10-7-5-3-2-4-6-9-17-13-15-18(23)16-14-17/h8,11-16,23,25H,2-7,9-10H2,1H3

Standard InChI Key:  RIAGDOZDWVDTRR-UHFFFAOYSA-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: 356.46

Molecular Weight (Monoisotopic): 356.1988

AlogP: 5.26

#Rotatable Bonds: 11

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.17

CX Basic pKa:

CX LogP: 6.36

CX LogD: 6.36

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: 0.53

References

1. Orabi KY, Mossa JS, el-Feraly FS..  (1991)  Isolation and characterization of two antimicrobial agents from mace (Myristica fragrans).,  54  (3): [PMID:1955885] [10.1021/np50075a017]

2. Prabha B, Neethu S, Krishnan SL, Sherin DR, Madhukrishnan M, Ananthakrishnan R, Rameshkumar KB, Manojkumar TK, Jayamurthy P, Radhakrishnan KV..  (2018)  Antidiabetic potential of phytochemicals isolated from the stem bark of Myristica fatua Houtt. var. magnifica (Bedd.) Sinclair.,  26  (12): [PMID:29789207] [10.1016/j.bmc.2018.05.020]

Source

Source(1):

• Scientific Literature