ID: ALA3581896

Max Phase: Preclinical

Molecular Formula: C20H32O2

Molecular Weight: 304.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O)C[C@H](O)[C@]3(C)[C@H]2CC1

Standard InChI:  InChI=1S/C20H32O2/c1-6-19(4)10-9-14-13(12-19)7-8-15-18(2,3)16(21)11-17(22)20(14,15)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15-,16+,17-,19-,20+/m0/s1

Standard InChI Key:  KTPSSOOYDGWRBD-JMCXLBPQSA-N

Molecule Features

Natural Product: No

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: 304.47

Molecular Weight (Monoisotopic): 304.2402

AlogP: 4.08

#Rotatable Bonds: 1

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: 3.54

References

1. Win NN, Ito T, Aimaiti S, Imagawa H, Ngwe H, Abe I, Morita H..  (2015)  Kaempulchraols A-H, Diterpenoids from the Rhizomes of Kaempferia pulchra Collected in Myanmar.,  78  (5): [PMID:25919052] [10.1021/acs.jnatprod.5b00108]

2. Win NN, Ito T, Matsui T, Aimaiti S, Kodama T, Ngwe H, Okamoto Y, Tanaka M, Asakawa Y, Abe I, Morita H..  (2016)  Isopimarane diterpenoids from Kaempferia pulchra rhizomes collected in Myanmar and their Vpr inhibitory activity.,  26  (7): [PMID:26916438] [10.1016/j.bmcl.2016.02.036]

3. Nwet Win N, Hardianti B, Kasahara S, Ngwe H, Hayakawa Y, Morita H..  (2020)  Anti-inflammatory activities of isopimara-8(14),-15-diene diterpenoids and mode of action of kaempulchraols P and Q from Kaempferia pulchra rhizomes.,  30  (2): [PMID:31836445] [10.1016/j.bmcl.2019.126841]

Source

Source(1):

• Scientific Literature