SCS-C003328
7,11-dihydroxy-10-methoxy-8-en-3-formamidotheonellin
Pathway: Terpenoids
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
Lingshui
DOI:
10.1002/hlca.201600077
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
313.4 Da
Threshold ≤ 500
ALogP
1.77
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H31NO4
Molecular Weight:
313.4380 Da
SMILES:
COC(/C=C/C(C)(O)[C@H]1CC[C@](C)(NC=O)CC1)C(C)(C)O
InChIKey:
UNNWMVDYODXWJK-RJLRBDKPSA-N
InChI:
InChI=1S/C17H31NO4/c1-15(2,20)14(22-5)8-11-17(4,21)13-6-9-16(3,10-7-13)18-12-19/h8,11-14,20-21H,6-7,9-10H2,1-5H3,(H,18,19)/b11-8+/t13-,14?,16-,17?
Calculated Properties
ALogP:
1.774 lipophilicity
TPSA:
78.79 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
7
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.8235 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003328
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
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.