SCS-C004026
(5S,8S,9R,10S)-19-ethoxyneoavarone
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Colensane and Clerodane diterpenoids
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
Dysidea avara
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Dysideidae
Genus
Dysidea
Species
Dysidea avara
Xisha Islands
DOI:
10.1039/c5ra18876h
· RSC Advances
Drug-likeness (Lipinski Ro5)
Molecular Weight
356.5 Da
Threshold ≤ 500
ALogP
5.17
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C23H32O3
Molecular Weight:
356.5060 Da
SMILES:
C=C1CCC[C@H]2[C@](C)(CC3=CC(=O)C(OCC)=CC3=O)[C@@H](C)CC[C@]12C
InChIKey:
KXYBFLVVTOCOSE-RAKGIWIYSA-N
InChI:
InChI=1S/C23H32O3/c1-6-26-20-13-18(24)17(12-19(20)25)14-23(5)16(3)10-11-22(4)15(2)8-7-9-21(22)23/h12-13,16,21H,2,6-11,14H2,1,3-5H3/t16-,21+,22+,23+/m0/s1
Calculated Properties
ALogP:
5.174 lipophilicity
TPSA:
43.37 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6522 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004026
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Colensane and Clerodane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.