ID: ALA447656

Max Phase: Preclinical

Molecular Formula: C20H30O2

Molecular Weight: 302.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CCC[C@]3(C)C(=O)O)C1

Standard InChI:  InChI=1S/C20H30O2/c1-5-18(2)11-12-19(3)14(13-18)8-9-16-15(19)7-6-10-20(16,4)17(21)22/h5,9,14-15H,1,6-8,10-13H2,2-4H3,(H,21,22)/t14-,15-,18-,19-,20-/m0/s1

Standard InChI Key:  NVQMSTNGSLMEJX-ZESOOZHZSA-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: 302.46

Molecular Weight (Monoisotopic): 302.2246

AlogP: 5.21

#Rotatable Bonds: 2

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.75

CX Basic pKa:

CX LogP: 5.07

CX LogD: 2.47

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: 3.32

References

1. Liu XT, Pan Q, Shi Y, Williams ID, Sung HH, Zhang Q, Liang JY, Ip NY, Min ZD..  (2006)  ent-rosane and labdane diterpenoids from Sagittaria sagittifolia and their antibacterial activity against three oral pathogens.,  69  (2): [PMID:16499326] [10.1021/np050479e]

Source

Source(1):

• Scientific Literature