SCS-C003368
carteriofenone J
Pathway: Terpenoids
Superclass: Sesterterpenoids
Class: Scalarane sesterterpenoids
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
Carteriospongia foliascens
(Sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Thorectidae
Genus
Phyllospongia
Species
Phyllospongia foliascens
Xiguyu Island
DOI:
10.1039/c4ob02532f
· Organic & Biomolecular Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
496.7 Da
Threshold ≤ 500
ALogP
6.81
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C32H48O4
Molecular Weight:
496.7320 Da
SMILES:
CCC(O)CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@](C)(CC)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3C(=O)C=C[C@@H]3[C@@]12C
InChIKey:
IRQCQFYQVQJPQY-VPKLVJSKSA-N
InChI:
InChI=1S/C32H48O4/c1-7-20(33)18-28(35)36-27-19-26-30(4)16-9-15-29(3,8-2)24(30)14-17-31(26,5)25-13-10-21-22(32(25,27)6)11-12-23(21)34/h10-12,20,22,24-27,33H,7-9,13-19H2,1-6H3/t20?,22-,24-,25-,26+,27-,29-,30-,31-,32+/m0/s1
Calculated Properties
ALogP:
6.810 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
5
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.8125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003368
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesterterpenoids
NPClassifier Class:
Scalarane sesterterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.