SCS-C005383
lasiodiplactone A
Pathway: Polyketides
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Lasiodiplodia theobromae
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Botryosphaeriales
Family
Botryosphaeriaceae
Genus
Lasiodiplodia
Species
Lasiodiplodia theobromae
Zhanjiang
DOI:
10.1039/c7ob01657c
· Organic & Biomolecular Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
402.5 Da
Threshold ≤ 500
ALogP
5.07
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C24H34O5
Molecular Weight:
402.5300 Da
SMILES:
COc1cc2c(c3c1C(=O)O[C@H](C)CCCCCCC3)C[C@H]1[C@H](C)CO[C@@]1(C)O2
InChIKey:
GUWRCPIQLPSBMM-NLFPWZOASA-N
InChI:
InChI=1S/C24H34O5/c1-15-14-27-24(3)19(15)12-18-17-11-9-7-5-6-8-10-16(2)28-23(25)22(17)21(26-4)13-20(18)29-24/h13,15-16,19H,5-12,14H2,1-4H3/t15-,16-,19+,24+/m1/s1
Calculated Properties
ALogP:
5.071 lipophilicity
TPSA:
53.99 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
4
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.7083 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005383
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.