SCS-C001023
brasilianoid F
Pathway: Polyketides | Terpenoids
Superclass: Meroterpenoids
Class: Tetraketide meroterpenoids
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 brasilianum
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium brasilianum
Beibu Gulf
DOI:
10.3389/fchem.2018.00314
· Frontiers in Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
444.5 Da
Threshold ≤ 500
ALogP
1.93
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C25H32O7
Molecular Weight:
444.5000 Da
SMILES:
C=C1[C@@]2(C)C[C@H]3[C@]4(C)[C@H](O)[C@@H]5C[C@@](C)(OC5=O)[C@H]4CC[C@]3(C)[C@@]13C(=O)O[C@H](C)[C@@]3(O)C2=O
InChIKey:
XHPPOQJGQXKMJQ-KUERZOFBSA-N
InChI:
InChI=1S/C25H32O7/c1-11-20(3)10-15-21(4,24(11)19(29)31-12(2)25(24,30)18(20)28)8-7-14-22(5)9-13(17(27)32-22)16(26)23(14,15)6/h12-16,26,30H,1,7-10H2,2-6H3/t12-,13+,14-,15-,16-,20-,21+,22-,23-,24+,25-/m1/s1
Calculated Properties
ALogP:
1.933 lipophilicity
TPSA:
110.13 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
0
Ring Count:
6
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001023
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Tetraketide meroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.