SCS-C003968
dysideavarone C
Pathway: Terpenoids
Superclass: Diterpenoids
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
Dysidea avara
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Dysideidae
Genus
Dysidea
Species
Dysidea avara
Xisha Islands
DOI:
10.1021/ol202994c
· Organic Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
352.5 Da
Threshold ≤ 500
ALogP
4.70
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C23H28O3
Molecular Weight:
352.4740 Da
SMILES:
C=C1CCC[C@@H]2[C@]1(C)C[C@@H]1C(=C)[C@@]2(C)CC2=C1C(=O)C(OCC)=CC2=O
InChIKey:
SIRJQGKHZXXBRA-BHAGSQDASA-N
InChI:
InChI=1S/C23H28O3/c1-6-26-18-10-17(24)16-12-23(5)14(3)15(20(16)21(18)25)11-22(4)13(2)8-7-9-19(22)23/h10,15,19H,2-3,6-9,11-12H2,1,4-5H3/t15-,19-,22-,23-/m1/s1
Calculated Properties
ALogP:
4.704 lipophilicity
TPSA:
43.37 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.5652 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003968
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
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.