ID: ALA2269422

Max Phase: Preclinical

Molecular Formula: C24H34O7

Molecular Weight: 434.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CCC[C@]21CO1

Standard InChI:  InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1

Standard InChI Key:  CNIWQELMLPUFOS-NVSXQWMQSA-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: 434.53

Molecular Weight (Monoisotopic): 434.2305

AlogP: 3.36

#Rotatable Bonds: 4

Polar Surface Area: 83.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.27

CX LogD: 2.27

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: 3.55

References

1. klein Gebbinck EA, Stork GA, Jansen BJ, de Groot A.  (1999)  Synthesis and insect antifeedant activity of 2-substituted 2,3-dihydrofuran-3-ols and butenolides (Part II),  55  (36): [10.1016/S0040-4020(99)00612-2]

2. Nishida R, Kawai K, Amano T, Kuwahara Y.  (2004)  Pharmacophagous feeding stimulant activity of neo-clerodane diterpenoids for the turnip sawfly, Athalia rosae ruficornis,  32  (1): [10.1016/S0305-1978(03)00160-1]

3. Krishna Kumari GN, Balachandran J, Aravind S, Ganesh MR..  (2003)  Antifeedant and growth inhibitory effects of some neo-clerodane diterpenoids isolated from Clerodendron species (Verbenaceae) on Earias vitella and Spodoptera litura.,  51  (6): [PMID:12617583] [10.1021/jf025920a]

Source

Source(1):

• Scientific Literature