SCS-C003341
7,10,11-trihydroxy-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
299.4 Da
Threshold ≤ 500
ALogP
1.12
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H29NO4
Molecular Weight:
299.4110 Da
SMILES:
CC(C)(O)C(O)/C=C/C(C)(O)[C@H]1CC[C@](C)(NC=O)CC1
InChIKey:
UKFVNULWTIOPBI-YXMKNKBWSA-N
InChI:
InChI=1S/C16H29NO4/c1-14(2,20)13(19)7-10-16(4,21)12-5-8-15(3,9-6-12)17-11-18/h7,10-13,19-21H,5-6,8-9H2,1-4H3,(H,17,18)/b10-7+/t12-,13?,15-,16?
Calculated Properties
ALogP:
1.120 lipophilicity
TPSA:
89.79 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.8125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003341
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.