SCS-C003367
carteriofenone D
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
588.8 Da
Threshold ≤ 500
ALogP
7.24
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:
C35H56O7
Molecular Weight:
588.8260 Da
SMILES:
CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(=O)CCC(C)C)[C@]4(C)[C@@H](C(=O)O)[C@H](C(C)=O)[C@H](OC(C)=O)C[C@H]4[C@]3(C)CC[C@@H]12
InChIKey:
JTGQYQZQALYQAX-PJFBWLOUSA-N
InChI:
InChI=1S/C35H56O7/c1-10-32(6)15-11-16-33(7)24(32)14-17-34(8)25(33)19-27(42-28(38)13-12-20(2)3)35(9)26(34)18-23(41-22(5)37)29(21(4)36)30(35)31(39)40/h20,23-27,29-30H,10-19H2,1-9H3,(H,39,40)/t23-,24+,25-,26+,27+,29-,30-,32+,33+,34-,35-/m1/s1
Calculated Properties
ALogP:
7.241 lipophilicity
TPSA:
106.97 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
8
Ring Count:
4
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.8857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003367
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.