SCS-C003655
stellettin N
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
Stelletta tenuis
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Tetractinellida
Family
Ancorinidae
Genus
Stelletta
Species
Stelletta tenuis
Sanya
DOI:
10.1016/j.fitote.2015.09.012
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
510.7 Da
Threshold ≤ 500
ALogP
5.44
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C31H42O6
Molecular Weight:
510.6710 Da
SMILES:
CO[C@](C)(/C=C/C=C(\C)[C@@]1(O)C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C)c1ccc(C)c(=O)o1
InChIKey:
GTQBFMGGQLZHIT-RXTLMPMPSA-N
InChI:
InChI=1S/C31H42O6/c1-19-11-12-25(37-26(19)34)30(7,36-8)15-9-10-20(2)31(35)24(33)18-22-28(5)16-14-23(32)27(3,4)21(28)13-17-29(22,31)6/h9-12,15,21-22,35H,13-14,16-18H2,1-8H3/b15-9+,20-10+/t21-,22-,28-,29-,30+,31+/m0/s1
Calculated Properties
ALogP:
5.444 lipophilicity
TPSA:
93.81 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
5
Ring Count:
4
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.6452 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003655
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.