SCS-C002770
(-)-2'R-1-hydroxyisorhodoptilometrin
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
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Wenchang
DOI:
10.1007/s00792-017-0975-6
· Extremophiles
Drug-likeness (Lipinski Ro5)
Molecular Weight
330.3 Da
Threshold ≤ 500
ALogP
1.21
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:
C17H14O7
Molecular Weight:
330.2920 Da
SMILES:
C[C@@H](O)Cc1cc(O)c2c(c1)C(=O)c1c(O)c(O)cc(O)c1C2=O
InChIKey:
NUIDZLWUURJBON-ZCFIWIBFSA-N
InChI:
InChI=1S/C17H14O7/c1-6(18)2-7-3-8-12(9(19)4-7)17(24)13-10(20)5-11(21)16(23)14(13)15(8)22/h3-6,18-21,23H,2H2,1H3/t6-/m1/s1
Calculated Properties
ALogP:
1.208 lipophilicity
TPSA:
135.29 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
7
Rotatable Bonds:
2
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.1765 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002770
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.