SCS-C003548
stellettin O
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Malabaricane triterpenoids
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
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@H](O)/C(C)=C1/C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C)c1ccc(C)c(=O)o1
InChIKey:
PHBRYLQHNSIZJZ-CMVWFTHRSA-N
InChI:
InChI=1S/C31H42O6/c1-18-9-10-25(37-27(18)35)31(7,36-8)16-11-20(32)19(2)26-21(33)17-23-29(5)15-13-24(34)28(3,4)22(29)12-14-30(23,26)6/h9-11,16,20,22-23,32H,12-15,17H2,1-8H3/b16-11+,26-19-/t20-,22-,23-,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-C003548
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Malabaricane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.