SCS-C000547
penicildione D
Pathway: Terpenoids
Superclass: Steroids
Class: Pregnane steroids
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
South China Sea
DOI:
10.1016/s1875-5364(20)30030-3
· Chinese Journal of Natural Medicines
Drug-likeness (Lipinski Ro5)
Molecular Weight
392.5 Da
Threshold ≤ 500
ALogP
1.14
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H32O6
Molecular Weight:
392.5000 Da
SMILES:
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey:
KPHGRQINQWTBGR-CXSFZGCWSA-N
InChI:
InChI=1S/C22H32O6/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15,28)17(25)10-20(16,3)21(12,27)18(26)11-23/h9,12,15-17,23,25,27-28H,4-8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
Calculated Properties
ALogP:
1.143 lipophilicity
TPSA:
115.06 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8182 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000547
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Pregnane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.