SCS-C004284
6-epi-stemphytriol
Pathway: Polyketides
Superclass: Naphthalenes
Class: Bisnaphthalenes
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 alternata
(marine-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Alternaria
Species
Alternaria alternata
Weizhou Island
DOI:
10.1177/1934578x0900401107
· Natural Product Communications
Drug-likeness (Lipinski Ro5)
Molecular Weight
368.3 Da
Threshold ≤ 500
ALogP
0.94
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H16O7
Molecular Weight:
368.3410 Da
SMILES:
O=C1C[C@@H](O)[C@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@]2(O)[C@@H](O)CC3=O
InChIKey:
UDIDBNJPZHIJMU-BBNYVJOESA-N
InChI:
InChI=1S/C20H16O7/c21-9-3-1-7-8-2-4-10(22)17-12(24)6-14(26)20(27,18(8)17)19-13(25)5-11(23)16(9)15(7)19/h1-4,13-14,19,21-22,25-27H,5-6H2/t13-,14+,19+,20-/m1/s1
Calculated Properties
ALogP:
0.944 lipophilicity
TPSA:
135.29 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
7
Rotatable Bonds:
0
Ring Count:
5
(2 aromatic)
Chiral Centers:
4
Fsp³:
0.3000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004284
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Bisnaphthalenes
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.