SCS-C000434
alterporriol N
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Alternaria sp. ZJ-2008003
(mangrove endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Alternaria
Species
NA
South China Sea
DOI:
10.1021/np200766d
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
638.6 Da
Threshold ≤ 500
ALogP
-0.11
Threshold ≤ 5
H-Bond Donors
8
Threshold ≤ 5
H-Bond Acceptors
14
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C32H30O14
Molecular Weight:
638.6000 Da
SMILES:
COc1cc(O)c2c(c1-c1c(OC)cc(O)c3c1C(=O)C1=C(C[C@@H](O)[C@@](C)(O)[C@@H]1O)C3=O)C(=O)C1=C(C[C@@H](O)[C@@](C)(O)[C@@H]1O)C2=O
InChIKey:
HPRQIJBYHJQTCF-WQQAWHSESA-N
InChI:
InChI=1S/C32H30O14/c1-31(43)15(35)5-9-17(29(31)41)27(39)23-19(25(9)37)11(33)7-13(45-3)21(23)22-14(46-4)8-12(34)20-24(22)28(40)18-10(26(20)38)6-16(36)32(2,44)30(18)42/h7-8,15-16,29-30,33-36,41-44H,5-6H2,1-4H3/t15-,16-,29-,30-,31-,32-/m1/s1
Calculated Properties
ALogP:
-0.114 lipophilicity
TPSA:
248.58 Ų polar surface area
H-Bond Donors:
8
H-Bond Acceptors:
14
Rotatable Bonds:
3
Ring Count:
6
(2 aromatic)
Chiral Centers:
6
Fsp³:
0.3750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000434
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.