SCS-C008360
known tanzawaic acid analogue 13
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
306.4 Da
Threshold ≤ 500
ALogP
2.53
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H26O4
Molecular Weight:
306.4020 Da
SMILES:
C[C@@H]1C[C@@](C)(O)C[C@@H]2C=C[C@H](C)[C@](O)(/C=C/C=C/C(=O)O)[C@@H]12
InChIKey:
WLEJNMDXTCOJFJ-BLGLXPPESA-N
InChI:
InChI=1S/C18H26O4/c1-12-10-17(3,21)11-14-8-7-13(2)18(22,16(12)14)9-5-4-6-15(19)20/h4-9,12-14,16,21-22H,10-11H2,1-3H3,(H,19,20)/b6-4+,9-5+/t12-,13+,14+,16+,17-,18-/m1/s1
Calculated Properties
ALogP:
2.534 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.6111 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008360
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.