SCS-C006893
norcembrene C
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Norcembrane diterpenoids
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
Sinularia scabra
(soft coral)
Original source name: S. scabra Tixier-Durivault, 1970 (Alcyoniidae)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia scabra
South China Sea
· 11 m
· 111°12′47.6244″N, 15°47′23.2764″E
DOI:
10.1016/j.phytochem.2023.113616
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
348.4 Da
Threshold ≤ 500
ALogP
1.89
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H24O6
Molecular Weight:
348.3950 Da
SMILES:
C=C(C)[C@@H]1CC[C@]23O[C@H]2[C@H](CC2(C)CC(=O)C(CC(=O)C1)O2)OC3=O
InChIKey:
UPEDUUAKRNJERO-BSEQAQCXSA-N
InChI:
InChI=1S/C19H24O6/c1-10(2)11-4-5-19-16(25-19)15(23-17(19)22)9-18(3)8-13(21)14(24-18)7-12(20)6-11/h11,14-16H,1,4-9H2,2-3H3/t11-,14?,15+,16+,18?,19+/m1/s1
Calculated Properties
ALogP:
1.892 lipophilicity
TPSA:
82.20 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.7368 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006893
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Norcembrane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antitumor | inactive at concentration | HCT-116 and PC-9 cell lines | 10.0 μM | 10.1016/j.phytochem.2023.113616 Phytochemistry |