SCS-C008359
known tanzawaic acid analogue 12
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Decalins with side chains
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 steckii SCSIO 41040
(Penicillium)
Original source name: Penicillium steckii SCSIO 41040 | Penicillium steckii
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium steckii
South China Sea
DOI:
10.1021/acs.jnatprod.2c00865
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
320.4 Da
Threshold ≤ 500
ALogP
3.05
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H28O4
Molecular Weight:
320.4290 Da
SMILES:
CO[C@@H]1C=C(C)[C@H](/C=C/C=C/C(=O)O)[C@@H]2[C@@H]1C[C@@H](CO)C[C@H]2C
InChIKey:
MOMGJYZDUGOHCM-PNZSAWOZSA-N
InChI:
InChI=1S/C19H28O4/c1-12-9-17(23-3)16-10-14(11-20)8-13(2)19(16)15(12)6-4-5-7-18(21)22/h4-7,9,13-17,19-20H,8,10-11H2,1-3H3,(H,21,22)/b6-4+,7-5+/t13-,14+,15+,16-,17-,19-/m1/s1
Calculated Properties
ALogP:
3.045 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
2
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.6316 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008359
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Decalins with side chains
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.