SCS-C000433
alterporriol Y
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
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
Stemphylium lycopersici
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Stemphylium
Species
Stemphylium lycopersici
South China Sea
DOI:
10.1080/14786419.2019.1576041
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
606.6 Da
Threshold ≤ 500
ALogP
1.94
Threshold ≤ 5
H-Bond Donors
6
Threshold ≤ 5
H-Bond Acceptors
12
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C32H30O12
Molecular Weight:
606.6000 Da
SMILES:
COc1cc(O)c2c(c1-c1c(OC)cc(O)c3c1C(=O)C1=C(C[C@@H](O)[C@@](C)(O)C1)C3=O)C(=O)C1=C(C[C@@H](O)[C@@](C)(O)C1)C2=O
InChIKey:
CNKBIAVBAAOWHU-NLYGGHDJSA-N
InChI:
InChI=1S/C32H30O12/c1-31(41)9-13-11(5-19(31)35)27(37)21-15(33)7-17(43-3)23(25(21)29(13)39)24-18(44-4)8-16(34)22-26(24)30(40)14-10-32(2,42)20(36)6-12(14)28(22)38/h7-8,19-20,33-36,41-42H,5-6,9-10H2,1-4H3/t19-,20-,31+,32+/m1/s1
Calculated Properties
ALogP:
1.945 lipophilicity
TPSA:
208.12 Ų polar surface area
H-Bond Donors:
6
H-Bond Acceptors:
12
Rotatable Bonds:
3
Ring Count:
6
(2 aromatic)
Chiral Centers:
4
Fsp³:
0.3750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000433
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Anthraquinones and anthrones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.