SCS-C003601
spheciospongone A
Pathway: Polyketides | Terpenoids
Superclass: Apocarotenoids | Cyclic polyketides
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Spheciospongia sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Clionaida
Family
Spirastrellidae
Genus
Spheciospongia
Species
NA
Sanya
DOI:
10.1080/10286020903058941
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
240.3 Da
Threshold ≤ 500
ALogP
1.16
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H20O4
Molecular Weight:
240.2990 Da
SMILES:
CC1=CC(=O)[C@@]2(O1)C(C)(C)C[C@H](O)C[C@@]2(C)O
InChIKey:
ARBSRYWQZSXXTK-ZWKOPEQDSA-N
InChI:
InChI=1S/C13H20O4/c1-8-5-10(15)13(17-8)11(2,3)6-9(14)7-12(13,4)16/h5,9,14,16H,6-7H2,1-4H3/t9-,12+,13+/m0/s1
Calculated Properties
ALogP:
1.160 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7692 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003601
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
Apocarotenoids
Cyclic polyketides
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.