SCS-C005693
15G256δ
Pathway: Polyketides | Shikimates and Phenylpropanoids
Superclass: Macrolides | Coumarins
Class: Isocoumarins | Zearalenones
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
Halorosellinia oceanica
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
Halorosellinia
Species
Halorosellinia oceanica
Shenzhen
DOI:
10.7164/antibiotics.51.303
· The Journal of Antibiotics
Drug-likeness (Lipinski Ro5)
Molecular Weight
646.6 Da
Threshold ≤ 500
ALogP
3.36
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
14
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C32H38O14
Molecular Weight:
646.6420 Da
SMILES:
C[C@@H]1CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1
InChIKey:
ZIOHDYUFQITWAX-FVVUREQNSA-N
InChI:
InChI=1S/C32H38O14/c1-15-6-20-11-22(33)13-24(35)29(20)31(40)45-18(4)9-27(38)43-16(2)7-21-12-23(34)14-25(36)30(21)32(41)46-19(5)10-28(39)44-17(3)8-26(37)42-15/h11-19,33-36H,6-10H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1
Calculated Properties
ALogP:
3.364 lipophilicity
TPSA:
212.42 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
14
Rotatable Bonds:
0
Ring Count:
3
(2 aromatic)
Chiral Centers:
5
Fsp³:
0.4688 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005693
NPClassifier Pathway:
Polyketides
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Macrolides
Coumarins
NPClassifier Class:
Isocoumarins
Zearalenones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.