SCS-C003035
11-ethoxy-3-formamidotheonellin
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Serrulatane and Biflorane 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
Axinyssa variabilis
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Suberitida
Family
Halichondriidae
Genus
Axinyssa
Species
Axinyssa variabilis
Hainan Island
DOI:
10.1002/hlca.200790059
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
293.5 Da
Threshold ≤ 500
ALogP
4.00
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H31NO2
Molecular Weight:
293.4510 Da
SMILES:
CCOC(C)(C)/C=C/C=C(\C)[C@H]1CC[C@](C)(NC=O)CC1
InChIKey:
BKOAXGLIGFXNIJ-FGXVUNOISA-N
InChI:
InChI=1S/C18H31NO2/c1-6-21-17(3,4)11-7-8-15(2)16-9-12-18(5,13-10-16)19-14-20/h7-8,11,14,16H,6,9-10,12-13H2,1-5H3,(H,19,20)/b11-7+,15-8+/t16-,18-
Calculated Properties
ALogP:
3.999 lipophilicity
TPSA:
38.33 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
7
Ring Count:
1
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.7222 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003035
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Serrulatane and Biflorane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.